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 4 4 0.00 0.00 0.156 0.1 169 4638 1 1374 92 15.9 3.2 0.245 18 0.7
2 0.00 0.00 0.00 250.1 1.000 1 -2 0.00 0.00 0.038 0.2 198 4600 1 1276 76 19.4 3.6 0.026 34 1.4
3 -0.01 0.00 0.00 250.1 1.000 -5 0 0.00 0.00 0.077 0.2 88 4718 2 1366 70 19.6 2.1 1.482 4 2.1
4 0.00 0.00 0.01 250.1 1.000 4 -1 0.00 0.00 0.052 0.1 117 4722 2 1397 67 29.1 2.5 0.010 8 1.2
5 0.00 0.00 0.00 250.1 1.000 2 -1 0.00 0.00 0.040 0.2 123 4782 1 1409 77 20.2 2.6 0.052 6 0.9
6 0.00 0.00 0.00 250.1 1.000 -8 3 0.00 0.00 0.044 0.2 119 4794 0 1363 89 19.2 2.1 0.000 0 0.0
7 0.01 0.00 -0.01 250.0 1.000 4 4 0.00 0.00 0.045 0.1 131 4701 0 1380 92 17.5 2.0 0.227 4 0.9
8 0.00 0.00 0.00 250.1 1.000 1 -1 0.00 0.00 0.042 0.3 161 4681 0 1334 84 17.8 2.1 0.091 12 2.0
9 0.00 0.00 0.00 250.1 1.000 4 0 0.00 0.00 0.059 0.1 140 4712 1 1366 86 17.1 -1.8 0.235 4 1.4
10 0.00 0.00 0.00 250.1 1.000 -1 0 0.00 0.00 0.013 0.2 119 4694 1 1376 83 16.4 2.8 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 0.041 476
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 0.048 952
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 0.049 1422
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 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
6 0.01 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.056 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
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 0.057 1597
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 1546
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 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.056 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
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 0.054 1433
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 0.00 250.1 1.000 4 0 0.00 0.00 0.036 0.1 141 4747 0 1369 101 21.5 2.2 0.013 2 0.7
12 0.00 -0.01 0.00 250.1 1.000 2 7 0.00 0.00 0.052 0.2 106 4697 0 1393 98 19.5 0.9 0.010 4 0.6
13 0.00 0.00 0.00 250.1 1.000 -1 -4 0.00 0.00 0.026 0.1 146 4732 0 1393 94 16.9 1.8 0.000 0 0.0
14 -0.01 0.00 -0.01 250.1 1.000 -2 -1 0.00 0.00 0.026 0.3 133 4690 0 1374 87 18.5 2.4 0.017 4 0.9
15 0.00 0.00 0.02 250.1 1.000 -1 2 0.00 0.00 0.111 0.2 134 4758 0 1391 97 17.2 2.8 0.000 0 0.0
16 0.00 0.00 -0.01 250.1 1.000 2 -2 0.00 0.00 0.029 0.1 147 4707 0 1403 89 22.9 2.7 0.000 0 0.0
17 0.00 0.00 0.01 250.0 1.000 2 2 0.00 0.00 0.038 0.2 119 4602 0 1321 84 16.8 3.0 0.000 0 0.0
18 0.00 0.00 0.00 250.1 1.000 1 5 0.00 0.00 0.123 0.3 174 4683 0 1316 90 16.9 3.4 0.017 4 0.3
19 0.00 0.00 -0.01 250.1 1.000 2 1 0.00 0.00 0.021 0.1 145 4566 0 1380 93 16.1 2.5 0.000 0 0.0
20 0.00 0.00 0.01 250.1 1.000 -2 7 0.00 0.00 0.039 0.2 135 4747 0 1401 93 22.8 3.2 1.316 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 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.79 0.00 0.00 0.052 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
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 1564
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 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 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
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 0.053 1627
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 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
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 0.050 1593
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 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 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
18 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 1561
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 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1510
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 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1553
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 0.01 250.1 1.000 1 4 0.00 0.00 0.011 0.1 152 4776 0 1438 94 13.9 3.5 0.039 6 0.6
22 -0.03 -0.13 0.01 250.1 1.000 -17 23 0.00 0.00 0.281 0.7 164 4624 0 1505 118 6.8 3.3 0.052 2 0.3
23 0.00 -0.11 0.00 250.1 1.000 -1 -24 0.00 0.00 0.197 1.1 136 4621 0 1523 120 9.1 2.8 0.068 2 1.0
24 -0.04 -0.11 0.02 249.8 1.000 -25 26 0.00 0.00 0.275 1.0 135 4713 0 1471 125 9.4 2.7 0.000 0 0.0
25 0.00 0.00 0.01 250.1 1.000 6 -5 0.00 0.00 0.173 0.9 142 4824 0 1387 88 16.8 3.9 0.000 0 0.0
26 0.08 -0.06 0.00 250.4 1.000 45 -28 0.00 0.00 0.251 1.0 125 4737 0 1555 121 8.0 3.0 0.000 0 0.0
27 0.01 0.03 0.00 250.1 1.000 8 -16 0.00 0.00 0.339 1.1 151 4530 0 1403 109 12.8 3.4 0.272 2 2.3
28 -0.02 -0.04 0.00 250.1 1.000 -27 4 0.00 0.00 0.207 0.7 175 4546 0 1422 123 13.8 2.1 0.000 0 0.0
29 -0.01 0.04 -0.01 250.1 1.000 -14 -4 0.00 0.00 0.165 0.4 169 4524 2 1376 118 8.4 2.3 0.000 0 0.0
30 0.00 0.04 0.03 250.2 1.000 -16 -4 0.00 0.00 0.352 1.1 168 4515 1 1335 112 9.1 0.6 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 -0.01 -0.05 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 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
22 0.01 -0.01 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.058 1429
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
23 0.00 -0.02 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.061 1284
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
24 0.02 -0.01 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.059 1236
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
25 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.060 1186
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
Image 25 was remeasured because the shift in orientation was greater than 0.05 degrees
26 -0.02 -0.01 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.059 1381
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 -0.01 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.061 1317
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
28 0.00 0.02 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.058 1277
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
29 -0.02 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.060 1137
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
30 0.02 0.01 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.060 1166
sds PSIY 0.01 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 0.04 -0.01 250.1 1.000 2 -7 0.00 0.00 0.147 0.6 190 4665 0 1287 83 13.3 2.1 0.013 6 0.7
32 0.00 0.00 0.04 250.1 1.000 -2 0 0.00 0.00 0.036 0.3 146 4735 1 1334 86 21.0 2.2 0.059 2 0.3
33 0.00 0.00 0.00 250.1 1.000 3 0 0.00 0.00 0.052 0.2 143 4692 2 1319 88 18.6 2.7 0.000 0 0.0
34 0.00 -0.02 -0.02 250.1 1.000 0 -3 0.00 0.00 0.054 0.4 125 4667 2 1304 92 17.2 2.3 0.023 56 1.1
35 0.00 0.00 0.01 250.1 1.000 2 -3 0.00 0.00 0.039 0.2 157 4687 2 1328 80 18.2 2.1 0.000 0 0.0
36 0.00 0.00 0.01 250.1 1.000 1 -3 0.00 0.00 0.021 0.1 155 4695 1 1269 80 19.9 2.5 0.004 2 0.0
37 0.00 0.01 -0.02 250.1 1.000 -2 -3 0.00 0.00 0.060 0.2 163 4614 0 1332 76 18.5 2.4 0.000 0 0.0
38 0.00 0.00 0.01 250.1 1.000 -1 1 0.00 0.00 0.013 0.3 158 4500 0 1308 86 18.6 3.0 0.000 0 0.0
39 0.00 0.00 0.01 250.1 1.000 4 -1 0.00 0.00 0.102 0.2 160 4478 1 1287 78 18.0 2.4 0.000 0 0.0
40 0.00 0.00 -0.01 250.1 1.000 7 -1 0.00 0.00 0.096 0.2 156 4649 1 1352 81 14.9 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
31 -0.02 0.01 0.04 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.062 1208
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
32 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 1288
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 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1364
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 0.052 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
35 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 1561
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 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.052 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
37 -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 1591
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 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.056 1551
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 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 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
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 0.057 1421
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 -2 0.00 0.00 0.037 0.2 155 4791 2 1343 86 22.3 1.3 0.000 0 0.0
42 0.00 0.00 -0.01 250.1 1.000 4 4 0.00 0.00 0.046 0.1 185 4633 0 1345 102 16.2 3.1 0.087 2 0.5
43 0.00 0.00 0.01 250.1 1.000 -1 0 0.00 0.00 0.065 0.2 168 4536 1 1394 95 17.2 2.3 0.000 0 0.0
44 0.00 0.00 0.00 250.1 1.000 1 2 0.00 0.00 0.031 0.2 148 4555 0 1389 88 17.9 2.0 0.000 0 0.0
45 0.00 0.01 0.00 250.1 1.000 5 -2 0.00 0.00 0.016 0.2 172 4699 0 1397 90 22.7 2.1 0.000 0 0.0
46 0.00 0.00 -0.01 250.1 1.000 4 1 0.00 0.00 0.131 0.2 175 4681 0 1376 97 19.7 1.3 0.988 2 3.1
47 0.00 0.00 0.01 250.1 1.000 0 5 0.00 0.00 0.049 0.2 157 4503 0 1364 93 19.1 2.1 0.000 0 0.0
48 0.00 0.00 0.02 250.1 1.000 7 -2 0.00 0.00 0.041 0.2 188 4645 0 1333 81 14.5 1.7 0.000 0 0.0
49 0.00 0.00 -0.02 250.1 1.000 2 -1 0.00 0.00 0.050 0.2 157 4646 1 1394 93 20.4 1.9 0.000 0 0.0
50 0.00 0.00 0.00 250.1 1.000 7 -2 0.00 0.00 0.038 0.2 140 4589 1 1380 101 22.1 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
41 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 1535
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 0.051 1638
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 1660
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 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.054 1527
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 0.01 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.055 1508
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 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.051 1524
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 0.050 1558
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 0.02 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.055 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
49 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 1521
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 0.053 1489
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 0.00 250.1 1.000 3 0 0.00 0.00 0.049 0.1 191 4654 0 1279 84 17.8 1.0 0.000 0 0.0
52 0.00 -0.01 -0.01 250.1 1.000 3 2 0.00 0.00 0.026 0.1 131 4612 0 1324 84 19.1 2.1 0.000 0 0.0
53 0.00 0.00 0.01 250.0 1.000 5 -1 0.00 0.00 0.129 0.2 209 4624 0 1314 71 14.9 2.6 0.087 2 0.3
54 0.00 0.00 -0.01 250.1 1.000 -1 -4 0.00 0.00 0.125 0.3 139 4614 2 1346 84 20.1 2.2 0.231 2 1.0
55 0.00 0.02 0.00 250.1 1.000 3 -10 0.00 0.00 0.044 0.3 182 4625 0 1313 70 14.2 2.0 0.193 2 2.0
56 0.00 0.00 0.00 250.1 1.000 -1 4 0.00 0.00 0.040 0.1 132 4590 1 1357 72 22.6 1.9 0.000 0 0.0
57 0.00 0.00 -0.01 250.1 1.000 1 -1 0.00 0.00 0.041 0.1 174 4569 1 1332 81 13.8 1.9 0.000 0 0.0
58 0.00 0.00 0.00 250.1 1.000 0 1 0.00 0.00 0.017 0.1 155 4716 0 1293 78 18.0 2.4 0.000 0 0.0
59 0.00 0.00 0.01 250.1 1.000 0 0 0.00 0.00 0.044 0.1 148 4713 0 1317 78 16.8 2.4 0.166 2 1.5
60 0.00 0.00 0.00 250.1 1.000 0 -5 0.00 0.00 0.034 0.2 138 4736 0 1373 100 17.7 2.4 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 0.053 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
52 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.053 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
53 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 1578
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 0.054 1546
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 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.056 1527
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 0.056 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
57 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 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
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 1579
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 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.054 1578
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 0.056 1622
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 4 -1 0.00 0.00 0.045 0.1 159 4697 0 1357 88 17.8 1.6 0.034 4 0.7
62 0.00 0.00 0.01 250.1 1.000 0 3 0.00 0.00 0.034 0.4 146 4613 0 1340 85 17.6 1.8 0.073 2 0.3
63 0.00 0.00 0.00 250.1 1.000 -2 -3 0.00 0.00 0.129 0.2 162 4604 1 1284 73 18.1 2.1 0.000 0 0.0
64 0.00 0.00 0.01 250.2 1.000 -6 -9 0.00 0.00 0.037 0.6 141 4634 0 1300 73 19.9 2.0 0.035 14 1.2
65 0.00 0.00 -0.02 250.1 1.000 2 -1 0.00 0.00 0.128 0.2 182 4552 1 1330 79 15.4 1.6 0.000 0 0.0
66 0.00 0.00 0.00 250.1 1.000 -3 -6 0.00 0.00 0.035 0.3 161 4578 0 1343 90 15.1 1.8 0.427 2 1.8
67 0.00 0.00 -0.01 250.1 1.000 -2 2 0.00 0.00 0.050 0.1 164 4699 0 1346 87 20.0 2.0 0.242 2 0.3
68 0.00 0.00 0.01 250.1 1.000 0 4 0.00 0.00 0.050 0.2 166 4708 0 1310 83 19.0 2.0 0.000 0 0.0
69 0.00 0.01 -0.01 250.1 1.000 3 1 0.00 0.00 0.177 0.2 165 4667 1 1377 79 15.0 1.7 0.000 0 0.0
70 0.00 0.00 0.01 250.1 1.000 8 -3 0.00 0.00 0.058 0.2 168 4534 1 1337 80 17.3 1.4 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
61 0.00 0.01 -0.02 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.056 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
62 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.054 1520
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 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.052 1455
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 0.00 -0.02 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.053 1493
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 0.055 1546
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 0.056 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
67 -0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 1494
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 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.056 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
69 0.00 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 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
70 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 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
*** 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 0.00 0.01 250.1 1.000 0 -2 0.00 0.00 0.041 0.1 178 4604 0 1289 81 17.7 2.6 0.000 0 0.0
72 0.00 0.00 0.00 250.1 1.000 2 2 0.00 0.00 0.060 0.3 165 4612 0 1326 74 22.4 1.4 -0.547 2 0.8
73 0.00 0.00 0.00 250.1 1.000 4 -2 0.00 0.00 0.035 0.4 162 4599 0 1294 62 18.7 0.9 0.000 0 0.0
74 0.00 0.00 0.00 250.1 1.000 -1 2 0.00 0.00 0.054 0.2 142 4648 0 1334 74 20.7 2.5 0.222 2 0.2
75 0.00 0.01 -0.01 250.1 1.000 -1 -6 0.00 0.00 0.033 0.2 152 4753 0 1374 62 16.8 4.4 0.000 0 0.0
76 0.00 0.00 0.00 250.1 1.000 -2 1 0.00 0.00 0.036 0.2 138 4712 1 1331 82 21.7 1.8 0.000 0 0.0
77 0.00 0.00 0.00 250.1 1.000 -1 -1 0.00 0.00 0.027 0.4 154 4662 0 1360 82 21.8 1.5 0.000 0 0.0
78 0.00 0.00 0.01 250.1 1.000 -1 1 0.00 0.00 0.038 0.1 173 4684 0 1386 75 15.7 1.9 0.000 0 0.0
79 0.00 0.00 -0.02 250.1 1.000 5 5 0.00 0.00 0.044 0.2 144 4581 0 1343 83 19.7 1.6 0.000 0 0.0
80 0.00 0.00 0.00 250.1 1.000 -1 3 0.00 0.00 0.034 0.1 168 4758 0 1380 83 13.9 2.4 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
71 0.00 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 1498
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 0.01 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.055 1558
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 0.052 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
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 0.052 1610
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 0.053 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
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 1539
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 0.056 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
78 -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 1543
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 0.052 1520
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 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
*** 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 3 -5 0.00 0.00 0.039 0.2 157 4670 1 1314 83 19.0 1.8 0.000 0 0.0
82 0.00 0.00 -0.01 250.1 1.000 4 -4 0.00 0.00 0.037 0.2 164 4528 0 1364 98 19.5 2.5 0.000 0 0.0
83 0.00 0.00 0.01 250.1 1.000 3 0 0.00 0.00 0.038 0.2 151 4649 1 1314 92 18.1 3.3 0.000 0 0.0
84 0.00 0.00 0.00 250.1 1.000 0 4 0.00 0.00 0.046 0.2 158 4759 1 1324 79 18.0 2.4 0.000 0 0.0
85 0.00 0.00 0.00 250.1 1.000 -1 -2 0.00 0.00 0.023 0.2 150 4685 1 1352 84 17.2 2.0 0.000 0 0.0
86 0.00 0.00 -0.01 250.1 1.000 -5 -2 0.00 0.00 0.040 0.2 179 4521 1 1386 81 16.9 1.7 0.006 2 0.7
87 -0.01 0.00 0.00 250.1 1.000 -4 -1 0.00 0.00 0.031 0.2 161 4522 0 1288 88 20.1 -0.9 0.000 0 0.0
88 0.00 0.00 0.00 250.1 1.000 6 2 0.00 0.00 0.046 0.2 165 4570 0 1312 92 19.8 2.7 0.000 0 0.0
89 0.00 0.00 0.00 250.1 1.000 1 0 0.00 0.00 0.014 0.3 150 4524 0 1303 92 19.9 2.2 0.000 0 0.0
90 0.00 0.00 0.00 250.1 1.000 -1 -2 0.00 0.00 0.238 0.2 152 4614 0 1305 75 19.5 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
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 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
82 0.00 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.057 1566
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 0.058 1565
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 1535
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 0.055 1625
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 0.00 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.054 1639
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 0.00 0.00 0.00 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.052 1600
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 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
89 -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 1497
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 0.053 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)
91 0.00 0.00 0.01 250.1 1.000 -2 -1 0.00 0.00 0.032 0.2 147 4730 1 1341 82 16.3 2.5 0.000 0 0.0
92 0.00 0.00 -0.01 250.1 1.000 5 0 0.00 0.00 0.053 0.1 142 4735 0 1338 76 22.9 1.8 0.000 0 0.0
93 0.00 0.00 0.00 250.1 1.000 0 -2 0.00 0.00 0.033 0.2 177 4708 1 1338 71 27.6 2.1 0.000 0 0.0
94 0.00 0.00 0.00 250.1 1.000 3 5 0.00 0.00 0.129 0.3 184 4681 1 1340 75 22.0 2.1 0.000 0 0.0
95 0.00 0.00 0.00 250.1 1.000 -3 0 0.00 0.00 0.040 0.1 151 4700 0 1336 78 25.5 2.3 0.000 0 0.0
96 0.00 0.00 0.00 250.1 1.000 -1 2 0.00 0.00 0.050 0.2 146 4739 1 1341 70 17.8 2.0 0.000 0 0.0
97 0.01 0.00 0.01 250.1 1.000 6 1 0.00 0.00 0.041 0.3 166 4620 1 1321 77 16.9 3.3 0.140 2 1.0
98 0.00 0.02 0.00 250.1 1.000 -1 -9 0.00 0.00 0.059 0.4 153 4569 0 1288 84 16.6 2.8 0.000 0 0.0
99 0.00 0.00 -0.01 250.1 1.000 2 4 0.00 0.00 0.037 0.2 186 4517 0 1273 71 15.8 2.0 0.000 0 0.0
100 0.00 0.00 0.01 250.1 1.000 -2 -2 0.00 0.00 0.213 0.2 196 4496 0 1300 70 19.3 2.1 0.003 2 0.2
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
91 -0.01 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.78 0.00 0.00 0.053 1532
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 0.054 1544
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 0.054 1585
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 0.056 1540
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 0.057 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
96 0.01 0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.057 1520
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 0.056 1532
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 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.055 1489
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 1508
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 -0.01 -0.01 78.31 78.31 243.26 90.00 90.00 120.00 0.77 0.00 0.00 0.048 1494
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 125)
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: 0.52 maximum: 0.56
The most likely explanation is that the GAIN of the detector is incorrect.
The current GAIN is 0.28 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.
**** 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 0.17 1 5 0.20 1 21 0.31 1 25 0.28
11 1 0.27 11 5 -0.07
Refined detector parameters:
Post refinement:
Elven plots: