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 21 -0.01 0.02 0.038 0.5 1301 4070 0 1212 35 14.9 0.8 0.174 10 2.7
2 0.00 0.01 -0.01 174.7 1.000 6 20 -0.02 0.02 0.033 0.7 1328 4067 0 1222 30 15.8 0.8 0.308 2 0.7
3 0.00 0.02 0.01 174.7 1.000 4 21 -0.01 0.01 0.046 0.8 1407 3926 0 1205 35 15.8 0.9 0.059 6 2.6
4 0.00 0.01 0.00 174.7 1.000 5 20 -0.02 0.01 0.041 0.8 1428 3871 0 1155 33 16.2 1.0 0.194 8 3.0
5 0.00 0.02 0.00 174.7 1.000 5 20 -0.03 0.01 0.036 0.6 1434 3816 0 1199 30 15.9 0.7 0.092 20 3.3
6 0.00 0.00 0.00 174.7 1.000 5 20 -0.03 0.01 0.040 0.7 1457 3835 0 1164 34 15.7 0.7 0.020 10 1.2
7 0.00 0.02 0.00 174.7 1.000 5 20 -0.03 0.01 0.039 0.7 1439 3825 0 1157 41 15.4 0.8 0.123 12 3.4
8 0.00 0.02 0.00 174.7 1.000 5 20 -0.03 0.01 0.039 0.6 1411 3865 0 1234 34 15.4 0.7 0.031 8 1.5
9 0.00 0.01 0.00 174.7 1.000 5 20 -0.03 0.01 0.047 0.8 1442 3819 0 1177 30 16.3 0.9 0.078 6 3.8
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 -0.01 -0.03 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.38 0.00 0.00 0.040 436
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 0.038 944
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 1460
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 1523
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 0.034 1523
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 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.37 0.00 0.00 0.034 1513
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 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.043 0.7 1490 3741 1 1159 40 15.8 0.7 0.050 8 3.2
11 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.040 0.7 1492 3768 0 1158 42 17.0 0.9 0.014 16 2.0
12 0.00 0.02 0.00 174.7 1.000 5 20 -0.03 0.01 0.040 0.7 1463 3764 0 1158 35 15.9 0.9 0.048 6 2.5
13 0.00 0.01 0.00 174.7 1.000 5 19 -0.02 0.01 0.042 0.9 1511 3700 1 1154 39 15.4 0.7 0.066 18 2.5
14 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.040 0.6 1449 3779 0 1168 36 16.5 0.5 0.029 12 2.0
15 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.043 0.8 1505 3753 0 1197 40 15.6 0.7 0.053 8 1.8
16 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.043 0.8 1495 3691 0 1179 40 15.8 0.9 0.100 6 1.8
17 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.040 0.7 1476 3750 0 1156 34 16.5 0.8 0.114 26 1.5
18 0.00 0.03 0.00 174.7 1.000 5 19 -0.03 0.01 0.038 0.7 1485 3752 0 1159 38 15.1 0.7 0.139 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 0.030 1516
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 0.029 1574
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 1550
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 0.030 1557
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 0.030 1511
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 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.030 1569
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 -0.06 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.030 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 -0.01 -0.06 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1509
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 -0.01 -0.06 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1489
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 0.01 0.00 174.7 1.000 5 19 -0.03 0.01 0.045 1.0 1518 3737 0 1190 36 15.5 0.6 0.097 16 1.8
20 0.00 0.02 0.00 174.7 1.000 5 19 -0.03 0.01 0.041 0.6 1447 3748 0 1158 32 15.5 0.6 1.337 8 1.4
21 0.00 0.01 0.00 174.7 1.000 5 19 -0.02 0.01 0.038 0.7 1490 3737 1 1145 40 15.3 0.5 0.034 16 1.1
22 0.00 0.01 0.00 174.6 1.000 5 19 -0.02 0.01 0.042 0.8 1415 3849 2 1232 33 14.8 0.4 1.122 20 1.3
23 0.00 0.01 0.00 174.6 1.000 5 19 -0.03 0.01 0.043 0.9 1384 3914 1 1250 34 14.3 0.6 0.308 40 2.3
24 0.00 0.03 0.00 174.6 1.000 5 19 -0.02 0.01 0.038 0.8 1485 3781 0 1184 35 15.1 0.8 0.404 30 1.5
25 0.00 0.02 0.00 174.6 1.000 5 19 -0.02 0.01 0.045 0.9 1442 3768 1 1193 37 14.2 0.6 0.157 32 1.4
26 0.00 0.02 0.00 174.6 1.000 5 19 -0.02 0.01 0.039 0.8 1488 3817 0 1212 40 16.0 0.6 0.040 30 1.9
27 0.00 0.02 0.00 174.6 1.000 5 19 -0.03 0.01 0.044 1.0 1458 3730 1 1237 34 15.0 0.8 0.336 24 1.5
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
19 0.00 -0.06 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.36 0.00 0.00 0.031 1535
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 1556
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 1489
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 1468
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 1500
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 0.031 1540
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 1565
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 1532
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 1507
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 19 -0.02 0.01 0.044 0.8 1501 3778 1 1212 42 15.3 0.5 0.035 22 1.3
29 0.00 0.02 0.00 174.6 1.000 5 20 -0.03 0.01 0.041 0.7 1409 3887 0 1201 44 14.6 0.9 0.214 24 1.5
30 0.00 0.02 0.00 174.6 1.000 5 20 -0.03 0.01 0.045 1.0 1411 3905 1 1216 37 14.6 1.1 0.087 16 1.1
31 0.00 0.02 0.00 174.6 1.000 5 20 -0.02 0.01 0.045 0.8 1412 3861 0 1228 37 14.2 0.8 0.157 18 1.5
32 0.00 0.02 0.00 174.6 1.000 5 20 -0.03 0.01 0.045 0.8 1391 3961 1 1266 34 14.2 0.7 0.044 18 1.5
33 0.00 0.02 0.00 174.6 1.000 5 20 -0.03 0.01 0.046 0.7 1385 4041 0 1267 31 15.7 1.0 0.033 22 1.5
34 0.00 0.03 0.00 174.6 1.000 5 20 -0.03 0.01 0.045 0.9 1336 4037 0 1277 36 14.3 0.4 0.031 16 1.8
35 0.00 0.02 0.00 174.6 1.000 5 19 -0.03 0.01 0.051 1.0 1341 4035 0 1255 28 15.0 0.8 0.036 18 1.7
36 0.00 0.04 0.00 174.6 1.000 5 19 -0.03 0.01 0.049 0.8 1339 4014 0 1256 28 14.2 0.9 0.060 16 1.2
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 1462
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 1494
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 1570
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 0.032 1637
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 1607
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 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
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 1580
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 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.39 0.00 0.00 0.032 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
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 1586
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 0.02 0.00 174.6 1.000 5 19 -0.03 0.01 0.049 0.8 1402 4002 1 1321 38 13.7 0.8 0.026 14 2.1
38 0.00 0.03 0.00 174.7 1.000 5 19 -0.03 0.01 0.052 0.8 1341 4007 0 1313 41 14.7 0.5 0.160 20 1.6
39 0.00 0.02 0.00 174.6 1.000 5 18 -0.03 0.01 0.038 0.9 1375 4049 1 1327 36 14.0 0.7 0.049 14 1.7
40 0.00 0.02 0.00 174.6 1.000 5 18 -0.03 0.01 0.039 0.8 1361 4070 1 1337 36 13.9 0.6 0.072 18 1.4
41 0.00 0.03 0.00 174.6 1.000 5 18 -0.03 0.01 0.043 0.9 1321 4130 0 1281 42 14.0 0.5 0.159 16 1.9
42 0.00 0.02 0.00 174.6 1.000 5 18 -0.03 0.01 0.042 0.8 1311 4154 0 1227 34 14.1 0.4 0.086 6 3.3
43 0.00 0.02 0.00 174.6 1.000 5 18 -0.03 0.01 0.047 0.7 1344 4133 0 1346 31 13.7 0.5 0.097 6 1.5
44 0.00 0.03 0.00 174.6 1.000 5 18 -0.03 0.01 0.041 0.7 1324 4152 1 1360 42 13.8 0.4 0.068 446 1.6
45 0.00 0.02 0.00 174.6 1.000 5 18 -0.03 0.01 0.043 0.8 1308 4189 1 1303 44 13.4 0.6 0.191 14 2.3
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
37 -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 1653
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 1659
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 1659
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 1577
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 1562
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 1592
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 -0.10 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.40 0.00 0.00 0.034 1631
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 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
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 0.034 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
*** 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 0.03 0.00 174.6 1.000 5 19 -0.02 0.01 0.045 0.8 1328 4127 1 1303 27 15.4 0.9 0.044 14 3.6
47 0.00 0.03 0.00 174.6 1.000 5 19 -0.03 0.01 0.047 0.8 1314 4163 1 1372 40 14.6 0.3 0.033 22 2.6
48 0.00 0.02 0.00 174.6 1.000 5 19 -0.03 0.01 0.045 0.9 1264 4211 1 1340 45 14.0 1.0 0.139 20 2.4
49 0.00 0.03 0.00 174.6 1.000 4 19 -0.03 0.01 0.044 0.8 1289 4168 0 1303 34 14.7 0.6 0.040 14 3.5
50 0.00 0.02 0.00 174.6 1.000 4 19 -0.03 0.01 0.043 0.8 1322 4183 0 1343 35 14.8 0.5 0.253 24 2.3
51 -0.01 0.02 0.00 174.6 1.000 4 20 -0.03 0.01 0.045 0.8 1262 4280 1 1340 37 13.8 0.3 0.164 18 4.3
52 0.00 0.02 0.00 174.6 1.000 4 20 -0.03 0.01 0.050 0.6 1198 4379 0 1353 34 13.3 0.7 0.357 12 4.3
53 0.00 0.02 0.00 174.6 1.000 5 20 -0.03 0.01 0.046 0.8 1203 4433 1 1432 29 14.5 0.8 0.161 14 5.1
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
46 -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 1628
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 0.41 0.00 0.00 0.034 1642
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 -0.11 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.42 0.00 0.00 0.035 1612
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 -0.04 -0.11 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.42 0.00 0.00 0.035 1604
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 -0.04 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.42 0.00 0.00 0.036 1608
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 0.036 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
52 -0.04 -0.12 -0.03 65.69 65.69 47.12 90.00 90.00 90.00 0.43 0.00 0.00 0.037 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
53 -0.03 -0.12 -0.04 65.69 65.69 47.12 90.00 90.00 90.00 0.43 0.00 0.00 0.038 1692
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: 0.81 maximum: 0.82
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 0.66.
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 45)
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 0.29 1 11 0.13 10 6 0.23 10 11 0.08
10 24 0.47 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 0.8 1.0mm.
The actual spot size determined by the mask optimisation is 0.8 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: