Generate File TITLE: Raw data wedge from Pin4_3_#####.img 1 to 70 at lambda= 0.976484
Crystal Identifier: Pin4_3
*** 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 0.00 0.02 201.4 1.000 8 -2 0.00 0.00 0.045 0.8 109 4557 13 622 7 41.6 0.0 0.000 0 0.0
2 0.00 -0.01 0.02 201.4 1.000 9 -1 0.00 0.00 0.048 0.9 111 4471 5 594 6 35.4 0.0 0.000 0 0.0
3 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.045 0.8 124 4357 12 571 7 36.3 0.0 0.000 0 0.0
4 -0.02 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.044 0.9 157 4342 5 560 4 35.5 0.0 0.000 0 0.0
5 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.040 0.9 167 4324 13 546 6 36.7 0.0 0.000 0 0.0
6 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.041 0.9 172 4335 11 566 7 36.3 0.0 0.000 0 0.0
7 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.043 0.9 150 4299 19 531 8 33.6 0.0 0.000 0 0.0
8 -0.02 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.039 0.9 164 4304 12 542 7 36.8 0.0 0.000 0 0.0
9 0.00 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.043 1.0 172 4350 15 595 9 38.5 0.0 0.000 0 0.0
10 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.042 1.0 174 4346 15 594 7 37.7 0.0 0.000 0 0.0
11 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.044 0.9 138 4357 13 599 3 37.0 0.0 0.000 0 0.0
12 0.00 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.040 0.9 141 4362 9 615 5 33.8 -1.7 0.000 0 0.0
13 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.042 0.9 140 4346 11 560 5 35.1 -1.0 0.000 0 0.0
14 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.042 1.0 150 4367 8 617 7 38.4 0.0 0.000 0 0.0
15 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.044 0.9 134 4374 10 609 6 39.8 0.0 0.000 0 0.0
16 -0.02 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.041 0.9 145 4364 15 610 8 32.8 0.0 0.000 0 0.0
17 -0.01 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.044 0.9 159 4352 5 626 8 34.9 0.0 0.000 0 0.0
18 -0.02 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.039 0.8 161 4359 9 613 5 31.4 0.0 0.000 0 0.0
19 -0.02 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.042 0.9 138 4366 9 615 7 35.1 0.0 0.000 0 0.0
20 -0.01 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.042 0.9 135 4388 9 642 12 39.2 0.0 0.000 0 0.0
21 0.00 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.042 0.9 137 4387 12 629 6 35.3 0.0 0.000 0 0.0
22 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.040 0.9 137 4432 6 649 12 37.3 0.0 0.000 0 0.0
23 -0.02 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.048 0.9 114 4463 12 622 6 28.8 -0.9 0.000 0 0.0
24 -0.02 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.041 0.9 118 4473 12 651 11 32.8 -1.0 0.000 0 0.0
25 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.045 0.9 129 4440 10 652 5 36.8 -0.1 0.000 0 0.0
26 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.044 0.7 109 4475 11 663 7 32.0 0.0 0.000 0 0.0
27 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.043 0.9 118 4493 10 682 4 33.0 0.0 0.000 0 0.0
28 0.00 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.041 0.9 122 4454 6 694 4 32.3 0.0 0.000 0 0.0
29 -0.02 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.043 0.8 112 4459 7 699 11 35.6 0.0 0.000 0 0.0
30 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.044 0.9 110 4527 9 695 6 38.5 0.0 0.000 0 0.0
31 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.042 0.7 99 4528 15 695 5 37.2 0.9 0.000 0 0.0
32 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.041 0.7 96 4541 12 700 4 38.0 -0.3 0.000 0 0.0
33 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.039 0.8 101 4546 4 673 6 32.2 0.0 0.000 0 0.0
34 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.041 0.8 95 4599 13 687 6 32.2 0.0 0.000 0 0.0
35 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.037 0.8 88 4591 8 727 3 39.7 0.0 0.000 0 0.0
36 0.00 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.042 0.8 72 4620 10 741 4 36.8 0.0 0.000 0 0.0
37 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.042 0.8 92 4575 12 726 4 33.2 0.0 0.000 0 0.0
38 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.042 0.8 80 4603 14 701 4 40.6 0.0 0.000 0 0.0
39 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.042 0.8 80 4640 8 712 6 35.5 0.0 0.000 0 0.0
40 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.041 0.8 75 4629 9 788 6 39.6 0.0 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 78.962 78.962 37.119 90.00 90.00 90.00
Initial missetting angles 0.030 -0.047 0.117
Cell parameters are not refined
Beam parameters are being refined
Input values (degrees): mosaic spread (EPS) 0.931 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 0.04 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.049 623
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 0.04 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.053 1338
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 0.04 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.054 2090
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 0.03 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.057 2146
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 0.02 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.057 2190
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 0.03 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.055 2187
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 0.02 -0.05 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.055 2165
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 0.02 -0.05 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.053 2115
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 0.02 -0.05 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.057 2109
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
11 0.01 -0.05 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.058 2147
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 0.01 -0.04 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2167
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 0.01 -0.04 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.055 2223
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 0.02 -0.04 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.053 2225
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 -0.03 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.056 2261
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 0.01 -0.03 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.058 2252
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 -0.02 0.09 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.058 2269
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 -0.02 0.08 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.057 2260
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 -0.02 0.09 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.057 2241
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 -0.02 0.08 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.056 2226
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
21 -0.01 -0.01 0.08 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.057 2252
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 -0.02 -0.01 0.07 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.057 2271
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 -0.01 -0.01 0.07 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.058 2291
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 -0.02 -0.00 0.07 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.056 2308
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 -0.02 0.00 0.06 78.96 78.96 37.12 90.00 90.00 90.00 0.91 0.00 0.00 0.059 2315
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 -0.01 0.00 0.06 78.96 78.96 37.12 90.00 90.00 90.00 0.91 0.00 0.00 0.058 2335
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 0.06 78.96 78.96 37.12 90.00 90.00 90.00 0.91 0.00 0.00 0.058 2334
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 -0.03 0.01 0.05 78.96 78.96 37.12 90.00 90.00 90.00 0.92 0.00 0.00 0.056 2304
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 -0.02 0.02 0.06 78.96 78.96 37.12 90.00 90.00 90.00 0.92 0.00 0.00 0.055 2229
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 -0.03 0.02 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.93 0.00 0.00 0.059 2221
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
31 -0.04 0.03 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.93 0.00 0.00 0.060 2300
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 -0.04 0.03 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.93 0.00 0.00 0.061 2309
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 -0.04 0.04 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.94 0.00 0.00 0.058 2304
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 -0.04 0.04 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.94 0.00 0.00 0.061 2298
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 -0.04 0.04 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.060 2294
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 -0.04 0.05 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.063 2292
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 -0.04 0.05 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.060 2283
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 -0.04 0.05 0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.059 2247
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 -0.04 0.05 0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.060 2243
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 -0.04 0.06 0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.060 2244
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 1.1A)
41 -0.02 0.00 -0.00 201.3 1.000 7 1 0.00 0.00 0.045 0.9 77 4587 11 679 4 41.9 0.0 0.000 0 0.0
42 -0.01 0.00 -0.00 201.3 1.000 7 1 0.00 0.00 0.041 0.8 74 4659 8 700 3 36.4 0.0 0.000 0 0.0
43 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.038 0.8 63 4617 14 676 3 38.6 0.0 0.000 0 0.0
44 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.040 0.8 66 4647 14 699 4 34.9 0.0 0.000 0 0.0
45 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.042 0.9 74 4635 19 700 3 38.8 0.0 0.000 0 0.0
46 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.036 0.8 71 4634 14 742 4 37.0 0.0 0.000 0 0.0
47 -0.01 0.00 -0.00 201.3 1.000 7 1 0.00 0.00 0.042 0.8 62 4706 15 735 1 42.3 0.0 0.000 0 0.0
48 0.00 0.00 -0.00 201.3 1.000 7 1 0.00 0.00 0.044 0.8 64 4671 17 707 5 44.7 0.0 0.000 0 0.0
49 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.046 1.0 72 4670 10 744 4 38.4 0.0 0.000 0 0.0
50 0.00 0.01 -0.00 201.3 1.000 8 1 0.00 0.00 0.047 0.9 70 4657 16 733 3 41.4 0.0 0.000 0 0.0
51 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.040 0.9 73 4642 15 740 2 39.2 0.0 0.000 0 0.0
52 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.046 0.9 78 4639 18 718 2 42.7 0.0 0.000 0 0.0
53 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.045 0.9 49 4686 14 754 5 47.1 0.0 0.000 0 0.0
54 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.049 0.8 63 4743 10 778 2 35.9 0.0 0.000 0 0.0
55 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.042 0.9 56 4638 11 732 3 40.1 0.0 0.000 0 0.0
56 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.044 0.9 61 4667 7 755 1 32.8 0.0 0.000 0 0.0
57 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.044 0.9 47 4684 12 766 3 39.4 -0.0 0.000 0 0.0
58 -0.01 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.043 0.9 61 4656 8 768 7 36.0 1.6 0.000 0 0.0
59 -0.01 0.00 0.00 201.3 1.000 7 2 0.00 0.00 0.051 0.9 63 4697 13 770 5 43.8 -0.4 0.000 0 0.0
60 -0.02 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.043 0.9 75 4659 14 767 3 40.4 0.0 0.000 0 0.0
61 -0.01 0.01 -0.00 201.3 1.000 7 2 0.00 0.00 0.048 1.0 59 4670 7 781 3 37.5 0.0 0.000 0 0.0
62 -0.01 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.061 1.0 84 4601 15 713 3 39.5 0.6 0.000 0 0.0
63 0.00 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.048 1.0 70 4664 13 762 2 44.0 -0.9 0.000 0 0.0
64 -0.01 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.051 1.0 65 4621 7 767 2 38.6 0.0 0.000 0 0.0
65 -0.01 0.00 0.00 201.3 1.000 7 3 0.00 0.00 0.046 1.0 81 4648 12 764 3 32.0 0.0 0.000 0 0.0
66 0.00 0.00 -0.00 201.3 1.000 7 3 0.00 0.00 0.048 0.9 81 4630 10 788 1 39.0 -0.2 0.000 0 0.0
67 0.00 0.00 0.00 201.3 1.000 7 3 0.00 0.00 0.044 0.8 90 4562 17 718 5 37.5 0.7 0.000 0 0.0
68 -0.01 0.00 0.00 201.3 1.000 7 2 0.00 0.00 0.043 0.9 80 4599 14 752 4 39.2 0.5 0.000 0 0.0
69 -0.01 0.00 -0.00 201.3 1.000 7 3 0.00 0.00 0.045 0.9 93 4609 11 708 3 39.3 0.0 0.000 0 0.0
70 0.00 -0.01 -0.00 201.3 1.000 7 3 0.00 0.00 0.049 1.0 75 4586 10 737 4 42.0 0.0 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
41 -0.05 0.06 0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.060 2233
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 -0.05 0.06 0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2215
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 -0.04 0.06 0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.061 2207
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 -0.06 0.07 -0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.063 2210
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 -0.05 0.07 0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.062 2199
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 -0.06 0.08 -0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.061 2199
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 -0.06 0.08 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2226
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 -0.05 0.08 -0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2207
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 -0.05 0.08 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2177
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 -0.05 0.09 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.061 2188
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
51 -0.05 0.08 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2197
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 -0.05 0.09 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2156
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 -0.06 0.10 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2123
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 -0.06 0.10 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2175
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 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2188
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 -0.07 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2133
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 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2137
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 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2191
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 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2230
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 -0.07 0.12 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2203
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
61 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.060 2200
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 -0.07 0.13 -0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.061 2162
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 -0.07 0.13 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.062 2128
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 -0.07 0.13 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.063 2113
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 -0.08 0.14 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.062 2148
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 -0.07 0.14 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.059 2172
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 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.059 2138
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 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.058 2100
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 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.058 2138
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 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.94 0.00 0.00 0.060 2137
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 messages ***
There are no SERIOUS problems.
*** 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 12)
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 4 profiles the correlation coefficient with the central profile is less than 0.5.
Smallest correlation coefficient is 0.37
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 16 0.50 1 22 0.42 41 5 0.49 41 10 0.37
*** 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 0.9 0.9mm.
The actual spot size determined by the mask optimisation is 0.9 by 0.9mm
in the centre of the image and the largest spot size is 1.9 by 1.7mm.
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.
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, 85.0%
are overlapped).
You should use the SEPARATION CLOSE keywords, eg SEPARATION 1.0 1.0 CLOSE
Refined detector parameters:
Post refinement:
Elven plots: