Generate File TITLE: Raw data wedge from icy_1_###.img 1 to 100 at lambda= 0.979725
Crystal Identifier: icy_1
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
1 0.00 0.00 0.00 250.1 1.000 0 3 0.00 0.00 0.025 0.2 169 4640 1 1372 92 15.6 2.9 0.274 18 0.7
2 0.00 0.00 0.00 250.1 1.000 -1 -2 0.00 0.00 0.049 0.1 197 4598 2 1274 80 19.9 4.1 0.027 34 1.4
3 -0.01 0.00 0.00 250.1 1.000 -12 4 0.00 0.00 0.018 0.4 85 4732 2 1360 75 18.8 2.1 1.000 4 1.6
4 0.00 0.00 0.00 250.1 1.000 0 3 0.00 0.00 0.044 0.1 121 4720 2 1388 72 28.6 2.5 0.007 8 1.0
5 0.00 0.00 0.00 250.1 1.000 -1 -1 0.00 0.00 0.042 0.1 128 4776 1 1371 79 20.5 2.6 0.060 6 1.1
6 0.00 0.00 0.00 250.1 1.000 0 -2 0.00 0.00 0.048 0.1 121 4790 0 1348 85 19.6 2.4 0.000 0 0.0
7 0.00 0.00 0.00 250.1 1.000 -1 -2 0.00 0.00 0.041 0.1 131 4691 0 1362 91 18.1 1.8 0.177 4 0.6
8 0.00 0.00 0.00 250.1 1.000 6 -8 0.00 0.00 0.041 0.2 160 4685 0 1343 89 17.9 1.9 0.084 12 2.0
9 0.00 0.00 0.00 250.1 1.000 -1 -4 0.00 0.00 0.043 0.1 138 4714 1 1355 85 17.8 -2.1 0.234 4 1.5
10 0.00 0.00 0.01 250.1 1.000 -1 -5 0.00 0.00 0.016 0.2 119 4693 1 1367 89 15.8 2.7 0.000 0 0.0
RESULTS OF POSTREFINEMENT
3 successive pairs of images will be used
Each image will have its own missetting angles
Initial cell parameters 78.313 78.313 243.256 90.00 90.00 120.00
Initial missetting angles 0.002 0.001 -0.014
Cell parameters are not refined
Beam parameters are being refined
Input values (degrees): mosaic spread (EPS) 0.752 horizontal divergence (DIVH) 0.000 vertical divergence (DIVV) 0.000
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
1 Post refinement was not performed for this image
2 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.82 0.00 0.00 0.040 463
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 0.00 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.81 0.00 0.00 0.045 929
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 0.00 0.00 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.80 0.00 0.00 0.048 1389
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
5 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.80 0.00 0.00 0.052 1432
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
6 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.057 1484
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
7 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.058 1549
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
8 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.057 1491
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
9 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.055 1452
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
10 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.053 1383
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
11 0.00 0.00 0.01 250.1 1.000 5 2 0.00 0.00 0.034 0.1 141 4747 0 1370 101 20.9 2.0 0.010 2 0.5
12 0.00 0.00 0.00 250.1 1.000 8 5 0.00 0.00 0.052 0.2 104 4703 0 1403 96 20.8 2.9 0.010 4 0.6
13 0.00 0.00 0.00 250.1 1.000 0 1 0.00 0.00 0.024 0.1 146 4734 0 1397 86 16.9 2.3 0.000 0 0.0
14 0.00 0.00 -0.01 250.1 1.000 4 3 0.00 0.00 0.021 0.2 133 4695 0 1385 82 18.9 2.3 0.014 4 0.7
15 0.00 0.00 0.00 250.1 1.000 3 4 0.00 0.00 0.111 0.2 134 4756 0 1410 91 17.0 2.5 0.000 0 0.0
16 0.00 0.00 0.01 250.1 1.000 2 -2 0.00 0.00 0.030 0.1 147 4706 0 1413 86 24.5 2.1 0.000 0 0.0
17 0.00 0.00 0.01 250.1 1.000 1 2 0.00 0.00 0.155 0.1 118 4605 0 1335 85 16.4 2.5 0.000 0 0.0
18 0.00 0.00 0.00 250.1 1.000 2 2 0.00 0.00 0.127 0.2 173 4686 0 1335 88 18.3 2.9 0.023 4 0.4
19 0.00 0.00 0.00 250.1 1.000 0 1 0.00 0.00 0.025 0.1 144 4572 0 1403 90 16.4 2.2 0.000 0 0.0
20 0.00 0.00 0.00 250.1 1.000 0 0 0.00 0.00 0.028 0.2 134 4742 0 1411 89 24.0 2.8 1.222 2 1.2
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
11 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.051 1431
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
12 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.051 1499
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
13 0.00 -0.01 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.053 1515
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
14 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 1570
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
15 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 1495
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
16 0.00 0.01 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1537
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
17 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1445
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
18 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1518
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
19 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1480
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
20 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1522
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
21 0.00 0.00 0.00 250.1 1.000 2 3 0.00 0.00 0.037 0.2 152 4782 0 1364 82 17.6 2.4 0.049 6 0.8
22 0.00 0.00 -0.01 250.1 1.000 4 0 0.00 0.00 0.048 0.1 155 4626 0 1422 94 14.6 0.0 0.030 2 0.2
23 0.00 0.00 0.01 250.1 1.000 3 -1 0.00 0.00 0.019 0.3 143 4623 0 1425 82 19.2 1.7 0.000 0 0.0
24 0.00 0.00 0.00 250.1 1.000 -1 -1 0.00 0.00 0.033 0.1 125 4703 0 1372 82 20.7 2.0 0.000 0 0.0
25 0.00 -0.01 0.00 250.1 1.000 -2 3 0.00 0.00 0.022 0.2 152 4826 0 1379 85 23.1 1.8 0.000 0 0.0
26 0.00 0.00 -0.01 250.1 1.000 -2 1 0.00 0.00 0.037 0.1 126 4750 0 1386 65 17.7 2.5 0.900 2 1.3
27 0.00 0.00 0.00 250.1 1.000 -2 -9 0.00 0.00 0.058 0.3 155 4536 0 1382 94 19.9 1.7 0.258 2 2.5
28 0.00 0.00 0.00 250.1 1.000 5 0 0.00 0.00 0.026 0.1 175 4544 0 1325 88 16.1 1.5 0.000 0 0.0
29 0.00 0.00 0.01 250.1 1.000 0 -1 0.00 0.00 0.031 0.1 168 4514 2 1321 81 14.8 1.6 0.000 0 0.0
30 0.00 -0.01 -0.01 250.1 1.000 -2 5 0.00 0.00 0.028 0.1 166 4533 1 1276 85 15.7 0.3 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
21 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1505
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
22 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1538
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
23 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1491
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
24 0.01 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1451
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
25 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1404
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
26 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1563
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
27 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.050 1515
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
28 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1464
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
29 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1378
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
30 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1394
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
31 0.00 0.00 -0.01 250.1 1.000 -2 1 0.00 0.00 0.035 0.2 187 4674 0 1286 74 20.7 2.2 0.018 6 0.9
32 0.00 0.00 0.01 250.0 1.000 -8 10 0.00 0.00 0.049 0.5 161 4745 1 1391 81 20.8 1.9 0.000 0 0.0
33 0.00 0.00 0.00 250.1 1.000 1 0 0.00 0.00 0.041 0.2 141 4702 2 1354 86 18.8 2.3 0.000 0 0.0
34 0.00 0.00 -0.01 250.1 1.000 2 -3 0.00 0.00 0.046 0.3 118 4688 2 1317 92 22.2 2.1 0.027 56 1.3
35 0.00 0.00 0.00 250.1 1.000 7 3 0.00 0.00 0.055 0.2 155 4695 2 1327 80 16.5 1.9 0.000 0 0.0
36 0.00 0.00 0.01 250.1 1.000 -4 2 0.00 0.00 0.020 0.1 153 4701 1 1287 74 20.7 2.5 0.032 2 0.3
37 0.00 0.00 0.00 250.1 1.000 -2 3 0.00 0.00 0.053 0.1 161 4622 0 1358 69 19.3 2.3 0.000 0 0.0
38 0.00 0.00 0.00 250.1 1.000 1 -1 0.00 0.00 0.012 0.1 156 4507 0 1327 85 17.9 2.8 0.000 0 0.0
39 0.00 0.00 0.00 250.1 1.000 0 2 0.00 0.00 0.101 0.2 159 4480 1 1291 84 17.4 2.1 0.000 0 0.0
40 0.00 0.00 0.00 250.1 1.000 1 -2 0.00 0.00 0.107 0.3 151 4654 1 1341 76 15.7 2.7 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
31 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1471
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
32 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1475
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
33 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.056 1503
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
34 -0.01 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1513
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
35 -0.01 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 1541
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
36 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 1563
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
37 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1548
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
38 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1514
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
39 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1417
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
40 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1374
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
41 0.00 0.00 0.00 250.1 1.000 2 1 0.00 0.00 0.035 0.2 155 4791 2 1337 80 21.6 2.0 0.000 0 0.0
42 0.01 0.00 -0.01 250.1 1.000 5 2 0.00 0.00 0.048 0.1 186 4630 0 1308 97 15.0 3.9 0.040 2 0.2
43 0.00 0.00 0.01 250.1 1.000 4 -3 0.00 0.00 0.067 0.1 169 4536 1 1356 93 17.5 3.0 0.000 0 0.0
44 0.00 0.00 0.00 250.1 1.000 -8 3 0.00 0.00 0.027 0.1 150 4550 0 1369 90 17.7 2.6 0.000 0 0.0
45 -0.01 0.00 -0.01 250.1 1.000 -8 -1 0.00 0.00 0.025 0.2 173 4700 0 1360 89 23.0 2.5 -0.338 2 0.9
46 0.00 0.00 0.01 250.1 1.000 5 2 0.00 0.00 0.100 0.2 171 4682 0 1379 97 20.0 2.3 0.942 2 2.8
47 0.00 0.00 0.00 250.1 1.000 0 -2 0.00 0.00 0.044 0.2 156 4506 0 1350 86 18.5 2.6 0.000 0 0.0
48 0.00 0.00 0.00 250.0 1.000 -3 -1 0.00 0.00 0.033 0.2 188 4646 0 1348 86 15.4 1.8 0.000 0 0.0
49 -0.01 0.00 0.01 250.1 1.000 -8 -1 0.00 0.00 0.040 0.2 158 4645 1 1359 86 18.7 2.5 0.000 0 0.0
50 0.00 0.00 -0.01 250.1 1.000 -2 -2 0.00 0.00 0.019 0.2 141 4587 1 1346 89 22.7 3.0 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
41 0.00 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.053 1491
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
42 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.050 1596
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
43 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.051 1621
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
44 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.054 1486
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
45 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.056 1474
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
46 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.052 1492
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
47 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.052 1525
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
48 0.01 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.055 1477
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
49 0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.054 1500
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
50 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 1458
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
51 0.00 0.00 -0.01 250.1 1.000 2 5 0.00 0.00 0.047 0.1 192 4648 0 1309 84 16.8 0.9 0.000 0 0.0
52 -0.01 0.00 0.00 250.1 1.000 2 6 0.00 0.00 0.035 0.2 132 4614 0 1327 81 19.0 2.1 0.000 0 0.0
53 0.00 0.00 0.00 250.1 1.000 1 -2 0.00 0.00 0.133 0.1 209 4621 0 1325 78 15.4 2.3 0.150 2 0.6
54 0.00 0.00 0.00 250.1 1.000 2 -4 0.00 0.00 0.117 0.2 143 4602 2 1368 78 19.7 2.3 0.211 2 0.9
55 0.00 0.00 -0.01 250.1 1.000 -5 2 0.00 0.00 0.026 0.1 185 4619 0 1323 68 18.7 1.8 0.235 2 2.5
56 0.00 0.00 0.01 250.1 1.000 -1 -1 0.00 0.00 0.043 0.1 133 4584 1 1352 72 21.4 1.9 0.000 0 0.0
57 0.00 0.00 0.00 250.1 1.000 1 -3 0.00 0.00 0.119 0.2 180 4565 1 1351 76 14.2 2.1 0.000 0 0.0
58 0.00 0.00 -0.01 250.1 1.000 1 4 0.00 0.00 0.024 0.2 155 4712 0 1336 76 18.0 2.5 0.000 0 0.0
59 0.00 0.00 0.00 250.1 1.000 -1 3 0.00 0.00 0.037 0.3 150 4710 0 1332 75 16.7 2.5 0.177 2 1.7
60 0.00 0.00 0.00 250.1 1.000 -2 3 0.00 0.00 0.034 0.2 140 4736 0 1408 97 18.0 2.2 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
51 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 1519
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
52 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.054 1474
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
53 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1552
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
54 0.00 0.00 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1517
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
55 -0.02 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1500
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
56 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1512
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
57 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1506
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
58 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1552
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
59 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1545
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
60 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1580
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
61 0.00 0.00 0.01 250.1 1.000 1 3 0.00 0.00 0.036 0.2 160 4695 0 1339 90 18.1 1.7 0.057 6 3.2
62 0.00 0.00 0.00 250.0 1.000 0 3 0.00 0.00 0.014 0.2 144 4613 0 1322 81 17.4 1.7 0.091 2 0.4
63 0.00 -0.02 -0.01 250.1 1.000 2 11 0.00 0.00 0.103 0.2 162 4602 1 1298 64 16.5 2.2 0.000 0 0.0
64 0.00 0.00 0.01 250.1 1.000 -4 -2 0.00 0.00 0.028 0.2 142 4636 0 1284 71 23.7 2.0 0.037 14 1.3
65 0.00 -0.02 0.01 250.1 1.000 4 1 0.00 0.00 0.122 0.5 186 4553 1 1314 80 14.3 1.4 0.000 0 0.0
66 -0.01 0.00 -0.01 250.1 1.000 -7 1 0.00 0.00 0.054 0.1 155 4585 0 1327 90 15.6 1.3 0.562 2 2.1
67 0.00 -0.01 -0.01 250.1 1.000 -1 3 0.00 0.00 0.040 0.2 164 4697 0 1329 89 19.6 2.0 0.440 2 0.4
68 0.00 0.00 0.00 250.1 1.000 0 2 0.00 0.00 0.051 0.2 167 4711 0 1309 80 18.7 2.1 0.000 0 0.0
69 0.00 0.00 0.01 250.1 1.000 2 3 0.00 0.00 0.182 0.1 165 4665 1 1366 81 15.4 1.0 0.000 0 0.0
70 -0.01 0.00 0.00 250.1 1.000 -2 -2 0.00 0.00 0.034 0.1 168 4536 1 1323 78 16.1 1.1 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
61 0.01 0.00 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.056 1556
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
62 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.053 1480
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
63 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.050 1416
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
64 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.051 1451
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
65 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.053 1501
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
66 0.00 0.00 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1505
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
67 -0.01 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 1459
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
68 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1427
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
69 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.057 1477
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
70 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.055 1511
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
71 0.00 -0.01 -0.01 250.1 1.000 -2 1 0.00 0.00 0.019 0.2 182 4603 0 1309 80 17.8 1.6 0.000 0 0.0
72 0.00 0.00 0.00 250.1 1.000 3 3 0.00 0.00 0.060 0.1 165 4610 0 1317 79 21.3 1.0 -0.429 2 1.2
73 0.00 0.00 0.01 250.1 1.000 2 1 0.00 0.00 0.032 0.2 158 4609 0 1292 64 19.1 0.6 0.000 0 0.0
74 0.00 0.00 0.01 250.1 1.000 0 0 0.00 0.00 0.052 0.1 146 4641 0 1326 74 20.3 1.3 0.027 2 0.0
75 0.00 0.00 -0.01 250.1 1.000 9 11 0.00 0.00 0.054 0.3 152 4745 0 1361 71 17.0 1.9 0.000 0 0.0
76 0.00 0.00 -0.01 250.1 1.000 1 -1 0.00 0.00 0.036 0.2 137 4703 1 1310 74 22.4 1.2 0.000 0 0.0
77 0.00 0.00 0.00 250.1 1.000 0 0 0.00 0.00 0.027 0.3 157 4653 0 1355 80 20.7 1.0 0.000 0 0.0
78 0.01 0.00 0.00 250.1 1.000 13 -6 0.00 0.00 0.060 0.3 174 4671 0 1340 70 14.9 1.8 0.000 0 0.0
79 0.00 0.00 -0.01 250.1 1.000 6 1 0.00 0.00 0.041 0.1 146 4572 0 1355 79 20.9 1.0 0.000 0 0.0
80 0.00 -0.01 0.00 250.1 1.000 3 2 0.00 0.00 0.037 0.2 170 4753 0 1373 86 14.2 1.9 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
71 -0.01 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.056 1463
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
72 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1518
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
73 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1517
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
74 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1555
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
75 0.00 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1492
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
76 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1490
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
77 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1499
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
78 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1496
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
79 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1469
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
80 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1479
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
81 0.00 0.00 0.01 250.1 1.000 -2 -2 0.00 0.00 0.040 0.2 160 4654 1 1320 77 18.5 2.2 0.000 0 0.0
82 0.00 -0.01 -0.01 250.0 1.000 -3 9 0.00 0.00 0.038 0.2 170 4520 0 1365 90 18.1 2.4 0.000 0 0.0
83 0.00 0.00 0.00 250.1 1.000 6 -2 0.00 0.00 0.035 0.2 152 4643 1 1318 81 18.6 3.3 0.000 0 0.0
84 0.00 0.00 0.00 250.1 1.000 6 -2 0.00 0.00 0.046 0.2 159 4752 1 1320 77 17.9 1.8 0.000 0 0.0
85 0.00 0.00 0.00 250.1 1.000 -2 0 0.00 0.00 0.022 0.2 151 4688 1 1358 82 17.3 2.3 0.000 0 0.0
86 0.00 0.00 0.00 250.1 1.000 8 -3 0.00 0.00 0.052 0.4 179 4518 1 1383 79 15.8 0.7 0.005 2 0.5
87 0.01 0.00 -0.01 250.1 1.000 7 -9 0.00 0.00 0.032 0.1 162 4524 0 1300 78 19.2 -0.9 0.000 0 0.0
88 0.00 0.00 0.01 250.1 1.000 0 0 0.00 0.00 0.032 0.3 166 4556 0 1313 94 20.3 1.0 0.000 0 0.0
89 0.00 0.00 0.00 250.1 1.000 0 -3 0.00 0.00 0.020 0.2 150 4523 0 1301 92 22.1 2.4 0.000 0 0.0
90 0.00 0.00 0.00 250.1 1.000 -3 -3 0.00 0.00 0.244 0.3 153 4615 0 1312 75 19.8 2.3 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
81 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1523
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
82 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.057 1507
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
83 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.057 1517
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
84 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.057 1501
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
85 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.056 1594
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
86 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.054 1598
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
87 0.01 0.01 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.052 1556
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
88 -0.01 0.00 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.052 1453
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
89 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.053 1447
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
90 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.051 1465
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** WARNING *** No attempt will be made to measure overloaded reflections
Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT
overall (at 2.0A)
91 0.00 0.01 0.01 250.1 1.000 -1 -7 0.00 0.00 0.021 0.2 147 4729 1 1341 84 16.2 2.0 0.000 0 0.0
92 0.00 0.01 -0.01 250.1 1.000 4 -4 0.00 0.00 0.039 0.3 144 4734 0 1353 75 22.3 1.4 0.000 0 0.0
93 0.00 0.00 0.00 250.1 1.000 -3 -3 0.00 0.00 0.035 0.1 175 4716 1 1329 73 29.6 1.4 0.000 0 0.0
94 0.00 0.00 0.00 250.1 1.000 -1 -1 0.00 0.00 0.113 0.2 184 4681 1 1353 76 21.7 1.6 0.000 0 0.0
95 0.00 0.00 0.00 250.1 1.000 -5 -4 0.00 0.00 0.046 0.2 151 4705 0 1379 75 24.5 1.8 0.000 0 0.0
96 0.00 0.00 0.00 250.1 1.000 1 -4 0.00 0.00 0.063 0.1 147 4734 1 1354 74 17.4 1.6 0.000 0 0.0
97 0.00 0.00 0.00 250.1 1.000 -2 -2 0.00 0.00 0.037 0.2 166 4623 1 1325 73 18.8 3.4 0.128 2 0.9
98 0.00 0.00 -0.01 250.1 1.000 -7 4 0.00 0.00 0.041 0.1 150 4564 0 1311 82 19.3 2.1 0.000 0 0.0
99 0.00 0.00 0.00 250.0 1.000 2 2 0.00 0.00 0.031 0.2 187 4514 0 1302 77 16.4 1.1 0.000 0 0.0
100 -0.01 0.00 0.00 250.1 1.000 -2 -3 0.00 0.00 0.178 0.2 194 4498 0 1320 72 17.5 1.4 0.002 2 0.2
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
91 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 1500
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
92 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1509
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
93 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1559
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
94 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1503
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
95 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.056 1502
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
96 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.055 1478
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
97 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.055 1499
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
98 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.053 1454
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
99 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.051 1471
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
100 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.048 1469
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** For information only. ***
PARTIALS INCLUDED IN POSITIONAL REFINEMENT AND PROFILES
=======================================================
Because there were rather few fully recorded reflections in the central region
of the first image, partials have been included both in the positional
refinement and in profile formation.
(The minimum number (eg 20) is set by keywords: REFINEMENT NREF 20 )
This is equivalent to including keywords:
REFINEMENT INCLUDE PARTIALS 0.50
PROFILE PARTIALS
*** Warning messages ***
EXCESSIVE NUMBER OF BADSPOTS
============================
At least some images have rather a lot of badspots (Maximum number 101)
They are rejected on the basis of:
1) Poor profile fit (PKRATIO >3, controlled by REJECTION PKRATIO).
2) Too large a BGRATIO (too much background variation, controlled by
REJECTION BGRATIO).
3) Too large a background gradient (controlled by REJECTION GRADMAX)
4) Intensity negative and more than 5 sigma.
Look at the list of badspots to see what category they fall under.
Poor profile fit is often the result of changes in ROFF, TOFF or CCOMEGA
between successive images when using the ADDPART option.
Very intense images can have unusually large gradients, GRADMAX may have to
be changed from the default
A pixel dump of the BADSPOTS can be obtained using REJECTION PLOT
if the reason for their rejection is not clear
AVERAGING OF STANDARD PROFILES
==============================
Profile averaging has been performed for some of the standard profiles.
If possible this should be avoided, eg by accumulating the profiles
over more images (BLOCK parameter on PROCESS keyword).
Do not attempt to process spots that are not really there !
If profiles are being averaged because the RMSBG is too high, but
this is because of diffuse scatter, it is best to increase the maximum
allowed RMSBG (default value 20.0): PROFILE RMSBG 25 (for example).
ERROR IN DETECTOR GAIN
======================
The ratio of the observed variation in background pixels to that
expected statistically (the BGRATIO) lies outside the range 0.9 to 1.1.
Actual values: minimum: 0.50 maximum: 0.54
The most likely explanation is that the GAIN of the detector is incorrect.
The current GAIN is 0.31 but the observed BGRATIO suggests it should be
set to 0.08.
NOTE however that diffuse scatter can lead to an increased value of BGRATIO
even when the gain is correct.
Since the gain for any scanner should remain constant, it should be worked out
for a crystal giving strong diffraction and "clean" spots (ie no disorder or
diffuse scatter)and kept at this value.
Processing data with an incorrect gain will result in a systematic
overestimate of very weak reflections and incorrect standard deviations.
BACKGROUND PIXEL REJECTION
==========================
Too many spots ( 7) have been rejected because they have less than 10
background pixels after rejection (Number set by MINB on REJECTION keyword)
Background pixels are rejected either because they are overlapped by
the peak of a neighbouring spot, or because they deviate by
more than 3.0 sigma (BGSIG on BACKGROUND keyword) from the best background
plane
In this case there is no apparent overlap of neighbouring spots, so the problem
must be in the plane fitting.
The value of BGRATIO suggest that the GAIN is not set correctly, which might
be the causeof the problem
**** IMPORTANT ****
=======================
PIXELS IN CENTRE OF DETECTOR WITH VALUES OF LESS THAN (OR EQUAL TO) 0
========================================================================
Spots with pixel values less than (or equal to) 0 in the measurement box
(in the peak or background) have been found in the central region of the
detector (within 105mm of the direct beam position). These pixels are assumed to
be in the inactive area of the detector.
(The pixel value is set with keyword NULLPIX, and assigning a non-zero value
for NULLPIX can be used to reject spots that lie behind the backstop shadow).
If this is happening because the X-ray background is extremely low, then the
program may be incorrectly rejecting some spots.
You should check if this is indeed the case using the "pick" menu option of
the X-window graphics to inspect the image.
To avoid rejecting spots, use the keyword BIAS to add a constant to all pixel
values. The adc offset will also automatically be adjusted, do NOT reset it
with an ADCOFFSET keyword.
In addition, reduce RMAX or RSCAN (LIMITS keyword) to ensure that no spots are
predicted which have any part of their measurement box outside the scanned area.
ALL SPOTS CONTAINING A PIXEL WITH A VALUE LESS THAN OR EQUAL TO 0 WILL
BE REJECTED UNLESS "BIAS" IS SET.
POOR PROFILES IN SOME AREAS
===========================
For 38 profiles the correlation coefficient with the central profile is less than 0.5.
Smallest correlation coefficient is-0.31
Possible reasons are:
1) Very weak diffraction (consider cutting back the resolution)
2) Errors in cell parameters (check DELX, DELY for the standard profiles).
3) Genuine variation due to high obliquity (for example).
4) Presence of zingers or spots from an ice or salt crystal which are much
stronger than the protein spots. Sometimes these can be rejected using
the PROFILE CUTOFF keywords.
A low correlation does NOT necessarily mean that the processing needs to be changed.
The image number, profile box number and correlation coefficient for
up to the first 6 occurences are:
ID BOX CORRLN ID BOX CORRLN ID BOX CORRLN ID BOX CORRLN
1 1 0.33 1 5 0.19 1 21 0.32 1 25 0.30
11 1 0.48 11 5 -0.05
Refined detector parameters:
Post refinement:
Elven plots: