Generate File TITLE: Raw data wedge from VTA_01_###.mar2300 1 to 53 at lambda= 0.843
Crystal Identifier: VTA_01
*** 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 1.1A)
1 0.00 0.03 -0.01 174.6 1.000 4 20 -0.01 0.02 0.038 0.5 1301 4070 0 1217 36 15.0 0.8 0.166 10 2.5
2 0.01 0.02 0.00 174.7 1.000 4 19 -0.02 0.01 0.037 0.7 1328 4065 0 1227 28 15.7 0.8 0.493 2 0.8
3 0.00 0.02 0.00 174.7 1.000 5 18 -0.02 0.01 0.038 0.7 1408 3926 0 1209 36 15.8 0.9 0.059 6 2.8
4 0.00 0.01 0.00 174.7 1.000 5 19 -0.03 0.01 0.040 0.6 1428 3871 0 1168 32 16.3 1.0 0.171 8 2.7
5 0.00 0.03 0.00 174.7 1.000 4 19 -0.03 0.00 0.044 0.9 1433 3820 0 1185 31 15.8 0.7 0.085 20 3.1
6 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.033 0.7 1455 3844 0 1169 34 16.1 0.7 0.010 10 0.7
7 0.00 0.02 0.00 174.7 1.000 5 19 -0.02 0.01 0.046 0.8 1439 3826 0 1150 39 15.3 0.8 0.125 12 3.7
8 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.041 0.6 1411 3865 0 1214 37 15.4 0.7 0.032 8 1.6
9 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.044 0.7 1440 3816 0 1181 31 16.4 0.8 0.067 6 3.6
RESULTS OF POSTREFINEMENT
3 successive pairs of images will be used
Each image will have its own missetting angles
Initial cell parameters 65.693 65.693 47.124 90.00 90.00 90.00
Initial missetting angles -0.001 -0.034 -0.028
Cell parameters are not refined
Beam parameters are being refined
Input values (degrees): mosaic spread (EPS) 0.406 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 -0.03 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.041 433
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 -0.04 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.038 949
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 -0.04 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.037 1459
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
5 0.00 -0.04 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.034 1520
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
6 0.00 -0.04 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.033 1519
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
7 0.00 -0.04 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.033 1524
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
8 0.00 -0.04 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.033 1512
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
9 0.00 -0.04 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.033 1482
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
*** 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 1.1A)
10 0.00 0.03 0.00 174.7 1.000 4 19 -0.03 0.01 0.041 0.8 1491 3737 1 1172 38 15.7 0.7 0.053 8 3.2
11 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.039 0.9 1491 3770 0 1151 40 16.9 0.9 0.023 16 1.9
12 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.039 0.8 1464 3762 0 1170 34 15.8 0.9 0.045 6 2.3
13 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.044 0.8 1512 3690 1 1153 35 15.4 0.8 0.068 18 2.5
14 0.00 0.02 0.00 174.7 1.000 4 20 -0.03 0.01 0.044 0.8 1447 3776 0 1161 36 16.3 0.5 0.027 12 2.0
15 0.00 0.03 0.00 174.7 1.000 4 20 -0.03 0.01 0.038 0.8 1508 3752 0 1200 43 15.6 0.7 0.055 8 1.9
16 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.042 0.8 1496 3690 0 1161 37 16.0 0.9 0.094 6 1.7
17 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.041 0.7 1477 3750 0 1182 33 16.4 0.9 0.121 26 1.5
18 0.00 0.03 0.00 174.7 1.000 4 19 -0.03 0.01 0.040 0.8 1486 3750 0 1165 37 15.1 0.7 0.143 29 2.3
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
10 0.00 -0.05 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1518
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
11 0.00 -0.05 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.030 1576
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
12 0.00 -0.05 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.030 1554
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
13 0.00 -0.05 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1554
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
14 0.00 -0.05 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1512
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
15 0.00 -0.06 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1568
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
16 0.00 -0.05 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1499
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
17 0.00 -0.06 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1508
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
18 0.00 -0.06 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1487
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
*** 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 1.1A)
19 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.047 0.9 1517 3740 0 1191 37 15.5 0.7 0.102 16 2.0
20 0.00 0.03 0.00 174.7 1.000 5 19 -0.03 0.01 0.039 0.7 1443 3753 0 1146 32 15.5 0.6 1.039 8 1.3
21 0.00 0.01 0.00 174.7 1.000 5 19 -0.03 0.00 0.038 0.7 1490 3737 1 1152 41 15.4 0.5 0.034 16 0.9
22 0.00 0.01 0.00 174.7 1.000 5 19 -0.03 0.01 0.039 0.7 1415 3847 2 1254 37 14.9 0.5 1.029 20 1.3
23 0.00 0.01 0.00 174.7 1.000 5 19 -0.03 0.01 0.044 0.7 1384 3910 1 1200 33 14.4 0.6 0.322 40 2.4
24 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.038 0.9 1486 3778 0 1188 38 15.3 0.8 0.373 30 1.4
25 0.00 0.02 0.00 174.7 1.000 5 20 -0.03 0.01 0.042 0.7 1443 3766 1 1189 35 14.4 0.6 0.167 34 1.4
26 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.037 0.8 1488 3813 0 1214 40 16.1 0.6 0.041 30 2.0
27 0.00 0.02 0.00 174.6 1.000 5 20 -0.03 0.01 0.045 1.0 1456 3731 1 1247 35 15.1 0.7 0.333 24 1.5
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
19 0.00 -0.07 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1527
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
20 0.00 -0.06 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.031 1547
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
21 0.00 -0.06 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.032 1481
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
22 -0.01 -0.07 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.031 1461
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
23 -0.01 -0.07 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.030 1490
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
24 -0.01 -0.07 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.030 1533
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
25 -0.01 -0.07 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.032 1561
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
26 -0.01 -0.08 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.033 1539
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
27 -0.01 -0.08 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.032 1512
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
*** 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 1.1A)
28 0.00 0.01 0.00 174.6 1.000 5 20 -0.02 0.01 0.042 0.6 1503 3777 1 1227 40 15.5 0.5 0.034 22 1.2
29 0.00 0.01 0.00 174.6 1.000 5 19 -0.03 0.01 0.046 0.7 1411 3885 0 1196 43 14.4 0.8 0.213 24 1.6
30 0.00 0.01 0.00 174.6 1.000 5 19 -0.03 0.01 0.045 0.9 1413 3896 1 1230 35 14.6 1.1 0.093 16 1.1
31 0.00 0.03 0.00 174.6 1.000 5 19 -0.03 0.01 0.044 0.7 1412 3859 0 1249 36 14.0 0.9 0.127 18 1.4
32 0.00 0.02 0.00 174.6 1.000 4 19 -0.03 0.01 0.051 0.8 1391 3951 1 1272 34 14.1 0.7 0.040 18 1.3
33 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.039 0.7 1388 4032 1 1273 31 15.8 1.0 0.032 22 1.5
34 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.043 0.7 1339 4033 0 1284 35 14.5 0.4 0.029 16 1.9
35 0.00 0.01 0.00 174.6 1.000 5 19 -0.03 0.01 0.043 0.8 1342 4031 0 1258 28 15.0 0.9 0.042 18 2.0
36 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.046 0.8 1339 4015 1 1263 27 14.4 0.9 0.065 16 1.4
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
28 -0.01 -0.08 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.030 1470
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
29 -0.01 -0.08 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.031 1499
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
30 -0.01 -0.09 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.032 1571
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
31 -0.01 -0.09 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.033 1634
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
32 -0.01 -0.09 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.033 1605
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
33 -0.01 -0.09 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.032 1603
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
34 -0.01 -0.09 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.39 0.00 0.00 0.031 1585
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
35 -0.01 -0.09 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.39 0.00 0.00 0.031 1620
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
36 -0.01 -0.10 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.39 0.00 0.00 0.033 1579
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
*** 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 1.1A)
37 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.044 0.8 1402 4002 1 1317 38 13.6 0.7 0.026 14 2.1
38 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.046 1.0 1342 4002 0 1295 42 14.8 0.5 0.151 20 1.5
39 0.00 0.02 0.00 174.7 1.000 4 19 -0.03 0.01 0.039 0.9 1378 4047 1 1313 33 14.0 0.8 0.054 14 1.9
40 0.00 0.02 0.00 174.6 1.000 4 19 -0.03 0.01 0.039 0.7 1361 4067 1 1337 35 13.8 0.6 0.075 18 1.4
41 0.00 0.02 0.00 174.6 1.000 4 19 -0.03 0.01 0.045 0.8 1324 4126 0 1301 42 13.9 0.5 0.152 16 1.8
42 0.00 0.02 0.00 174.6 1.000 4 19 -0.03 0.01 0.048 0.6 1308 4154 0 1253 37 14.1 0.4 0.086 6 3.2
43 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.046 0.8 1347 4132 0 1329 34 13.9 0.5 0.088 6 1.3
44 0.00 0.02 0.00 174.6 1.000 4 19 -0.03 0.01 0.041 0.7 1325 4155 1 1351 44 13.7 0.3 0.067 444 1.6
45 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.041 0.9 1309 4186 1 1314 44 13.5 0.6 0.187 14 2.3
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
37 -0.01 -0.10 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.39 0.00 0.00 0.033 1647
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
38 -0.02 -0.09 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.39 0.00 0.00 0.032 1645
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
39 -0.02 -0.10 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.39 0.00 0.00 0.033 1652
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
40 -0.02 -0.10 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.40 0.00 0.00 0.033 1571
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
41 -0.02 -0.10 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.40 0.00 0.00 0.034 1563
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
42 -0.03 -0.10 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.40 0.00 0.00 0.034 1595
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
43 -0.03 -0.11 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.40 0.00 0.00 0.035 1635
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
44 -0.03 -0.11 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.41 0.00 0.00 0.033 1643
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
45 -0.03 -0.11 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.41 0.00 0.00 0.033 1643
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
*** 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 1.1A)
46 0.00 0.02 0.00 174.6 1.000 5 18 -0.02 0.01 0.048 0.8 1329 4119 1 1289 30 15.7 1.0 0.049 14 3.8
47 0.00 0.02 0.00 174.6 1.000 4 18 -0.02 0.01 0.045 0.7 1320 4162 0 1369 39 14.5 0.5 0.052 20 3.1
48 0.00 0.03 0.00 174.6 1.000 5 18 -0.02 0.01 0.047 0.8 1259 4216 1 1325 44 14.2 0.9 0.145 22 2.4
49 0.00 0.01 0.00 174.6 1.000 5 18 -0.02 0.01 0.042 0.8 1281 4180 0 1286 39 15.2 0.5 0.039 14 3.7
50 0.00 0.04 0.00 174.6 1.000 5 18 -0.02 0.01 0.050 0.8 1312 4206 0 1341 32 14.6 0.5 0.280 24 2.8
51 0.00 0.01 0.00 174.6 1.000 5 18 -0.02 0.01 0.044 0.7 1247 4330 1 1354 41 14.2 0.2 0.177 16 4.8
52 0.00 0.01 0.00 174.6 1.000 5 18 -0.02 0.01 0.049 0.8 1174 4433 0 1370 37 13.5 0.7 0.388 12 4.8
53 0.00 0.03 0.00 174.6 1.000 4 18 -0.02 0.01 0.047 0.6 1169 4503 1 1456 30 14.5 0.7 0.174 14 5.5
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
46 -0.03 -0.11 -0.05 65.69 65.69 47.12 90.00 90.00 90.00 0.41 0.00 0.00 0.034 1638
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
47 -0.03 -0.11 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.42 0.00 0.00 0.035 1646
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
48 -0.03 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.42 0.00 0.00 0.035 1619
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
49 -0.03 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.42 0.00 0.00 0.034 1613
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
50 -0.03 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.43 0.00 0.00 0.035 1614
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
51 -0.03 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.43 0.00 0.00 0.035 1617
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
52 -0.04 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.44 0.00 0.00 0.038 1635
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
53 -0.04 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.44 0.00 0.00 0.039 1706
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
*** Warning messages ***
*** SERIOUS PROBLEMS ***
========================
The following problems may have a significant effect on data quality
Action should be taken to eliminate these warnings.
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: 0.80 maximum: 0.81
The most likely explanation is that the GAIN of the detector is incorrect.
The current GAIN is 1.00 but the observed BGRATIO suggests it should be
set to 0.65.
NOTE however that diffuse scatter can lead to an increased value of BGRATIO
even when the gain is correct.
Since the gain for any detector 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.
*** PROBLEMS WORTH CONSIDERING ***
==================================
The following warnings suggest that the processing might be improved
if appropriate action is taken.
EXCESSIVE NUMBER OF BADSPOTS
============================
At least some images have rather a lot of badspots (Maximum number 44)
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.
Not defining the backstop shadow can give large background plane gradients.
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
POOR PROFILES IN SOME AREAS
===========================
For 15 profiles the correlation coefficient with the central profile is less than 0.5.
Smallest correlation coefficient is 0.05
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 6 0.28 1 11 0.11 10 6 0.23 10 11 0.07
10 24 0.50 19 6 0.10
*** THE FOLLOWING ARE MAINLY FOR INFORMATION ***
================================================
In some cases it may be possible to change the processing to eliminate
some of these warnings.
SPOT OVERLAP
============
Adjacent spots overlap. This will produce systematic errors in the intensities.
Note that this warning will arise even if only one pair of spots in
one area of the detector overlap. Look at the standard profiles to see how
serious the overlap is.
The minimum allowed spot separation (SEPARATION keyword) was 1.0 1.0mm.
The actual spot size determined by the mask optimisation is 1.1 by 1.1mm
in the centre of the image and the largest spot size is 2.3 by 2.9mm.
The separation given should be at least as large as the spot size
in the centre of the image (keyword SEPARATION).
Check standard profiles carefully to ensure that the optimisation of the
raster parameters has worked correctly.
The effective size of the spots can be controlled by PROFILE TOLERANCE
keywords. If the peak regions look too large (ie they include too much of the
tails of the spot), try increasing TOLERANCE (current value 0.030) by
eg 0.005 and see if profiles look better.
(Increasing TOLERANCE will decrease spot size).
As a last resort the profile optimisation can be turned off using keywords
PROFILE NOOPT.
In cases of serious overlap, (ie if the pattern is very dense), then the
SEPARATION CLOSE option should be used (eg SEPARATION 1.0 1.0 CLOSE)
and it may also help to suppress profile optimisation in these cases
(PROFILE NOOPT)keyword. See help library for details.
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).
TOO MANY BACKGROUND PIXELS OVERLAPPED BY NEIGHBOURING SPOTS
===========================================================
For some of the standard profiles, more than half the background pixels are
flagged as being overlapped by neighbouring spots (in the worst case, 86.1%
are overlapped).
You should use the SEPARATION CLOSE keywords, eg SEPARATION 1.0 1.0 CLOSE
Refined detector parameters:
Post refinement:
Elven plots: