Generate File TITLE: Raw data wedge from 1rb5_1_00###.cbf 1 to 100 at lambda= 0.97951
Crystal Identifier: 1rb5_1_0
*** 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 1.8A)
1 0.00 0.01 0.00 450.9 1.000 -42 -43 0.00 0.00 0.088 0.5 142 1569 0 504 0 5.5 0.2 0.276 4 0.6
2 -0.01 0.01 0.00 450.8 1.000 -44 -35 0.00 0.00 0.112 0.5 152 1504 0 480 0 4.0 -0.2 2.000 8 0.5
3 0.00 0.00 -0.00 450.8 1.000 -42 -31 0.00 0.00 0.097 0.4 133 1524 0 477 0 3.5 0.2 0.118 4 1.8
4 -0.01 0.00 -0.00 450.8 1.000 -42 -28 0.00 0.00 0.082 0.4 143 1539 0 511 0 3.5 0.5 0.013 6 0.0
5 0.00 0.00 0.00 450.8 1.000 -42 -26 0.00 0.00 0.084 0.4 106 1561 0 491 0 6.1 0.4 0.104 2 1.2
6 0.00 0.01 -0.00 450.8 1.000 -42 -25 0.00 0.00 0.094 0.6 127 1528 0 467 0 4.3 0.2 0.012 2 0.6
7 0.01 0.00 -0.00 450.8 1.000 -42 -24 0.00 0.00 0.102 0.7 107 1547 0 498 0 5.0 0.4 0.000 0 0.0
8 0.00 0.00 -0.00 450.8 1.000 -43 -23 0.00 0.00 0.093 0.5 103 1545 0 477 0 3.0 -0.3 0.000 0 0.0
9 0.00 0.01 0.00 450.8 1.000 -43 -22 0.00 0.00 0.072 0.4 116 1524 0 485 0 3.0 -0.5 0.478 2 0.3
10 -0.01 0.00 -0.00 450.8 1.000 -43 -23 0.00 0.00 0.072 0.4 108 1558 0 518 0 5.0 0.5 0.474 4 0.2
11 0.00 0.01 0.00 450.8 1.000 -44 -21 0.00 0.00 0.083 0.5 94 1555 0 525 0 4.3 0.0 0.000 0 0.0
12 0.00 0.00 0.00 450.8 1.000 -44 -21 0.00 0.00 0.083 0.5 112 1607 0 499 0 2.9 -0.3 2.200 2 0.4
13 -0.01 0.00 -0.00 450.8 1.000 -45 -21 0.00 0.00 0.068 0.5 110 1613 0 501 0 4.0 -0.2 0.208 2 0.5
14 0.01 0.00 -0.00 450.8 1.000 -44 -21 0.00 0.00 0.075 0.6 116 1578 0 531 0 3.7 -0.3 0.000 0 0.0
15 0.01 0.01 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.082 0.6 96 1602 0 526 0 3.7 -0.1 0.018 2 0.1
16 0.02 0.01 0.00 450.7 1.000 -44 -22 0.00 0.00 0.080 0.5 142 1589 0 513 0 3.1 0.0 0.045 6 0.3
17 0.00 -0.02 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.076 0.5 96 1565 0 521 0 3.3 0.1 0.060 2 0.3
18 0.00 0.00 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.073 0.6 114 1569 0 507 0 5.3 0.2 -9.000 2 0.3
19 0.00 0.00 0.00 450.7 1.000 -44 -21 0.00 0.00 0.078 0.5 105 1568 0 531 0 2.7 0.0 0.000 0 0.0
20 0.00 0.01 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.073 0.6 101 1566 0 515 0 5.4 -0.4 0.000 0 0.0
21 -0.02 -0.02 0.00 450.7 1.000 -44 -20 0.00 0.00 0.078 0.6 106 1551 0 522 0 3.9 -0.0 1.000 2 0.2
22 0.00 0.02 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.077 0.6 104 1550 0 528 0 5.1 0.2 0.000 0 0.0
23 -0.01 0.01 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.075 0.6 122 1615 0 533 0 5.1 0.1 3.500 2 0.7
24 0.00 0.01 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.081 0.6 94 1596 0 518 0 4.5 0.2 0.000 0 0.0
25 -0.01 0.00 -0.00 450.7 1.000 -46 -21 0.00 0.00 0.072 0.6 120 1575 0 518 0 4.3 0.4 0.000 0 0.0
26 0.01 0.03 -0.00 450.7 1.000 -45 -22 0.00 0.00 0.083 0.5 108 1584 0 517 0 3.7 0.7 0.000 0 0.0
27 0.01 0.02 -0.00 450.7 1.000 -45 -23 0.00 0.00 0.074 0.7 100 1589 0 539 0 3.4 0.1 0.000 0 0.0
28 0.00 0.01 -0.00 450.7 1.000 -44 -23 0.00 0.00 0.084 0.5 96 1617 0 541 0 5.6 0.0 0.000 0 0.0
29 0.00 0.01 -0.00 450.7 1.000 -45 -22 0.00 0.00 0.078 0.7 112 1566 0 501 0 4.0 -0.0 0.000 0 0.0
30 0.00 0.00 0.00 450.7 1.000 -45 -22 0.00 0.00 0.092 0.4 110 1526 0 501 0 2.2 0.9 0.000 0 0.0
31 0.00 0.00 -0.00 450.7 1.000 -46 -22 0.00 0.00 0.076 0.5 102 1523 0 482 0 3.7 0.3 0.000 0 0.0
32 0.00 0.02 -0.00 450.7 1.000 -45 -22 0.00 0.00 0.079 0.6 105 1574 0 548 0 4.0 0.1 0.000 0 0.0
33 -0.03 0.02 -0.00 450.7 1.000 -46 -22 0.00 0.00 0.092 0.5 106 1594 0 518 0 3.5 0.0 0.000 0 0.0
34 -0.01 0.00 0.00 450.7 1.000 -46 -22 0.00 0.00 0.084 0.7 115 1571 0 517 0 4.4 0.1 0.000 0 0.0
35 -0.02 0.01 -0.00 450.7 1.000 -47 -23 0.00 0.00 0.072 0.5 108 1558 0 490 0 3.6 0.8 0.000 0 0.0
36 0.00 0.02 0.00 450.7 1.000 -47 -24 0.00 0.00 0.089 0.7 123 1589 0 539 0 5.1 0.1 0.000 0 0.0
37 0.00 0.00 -0.00 450.7 1.000 -47 -24 0.00 0.00 0.085 0.5 109 1586 0 556 0 4.2 0.3 0.000 0 0.0
38 0.00 0.00 -0.00 450.7 1.000 -47 -24 0.00 0.00 0.070 0.5 116 1571 0 543 0 2.6 -0.1 0.000 0 0.0
39 0.00 0.01 -0.00 450.7 1.000 -48 -23 0.00 0.00 0.082 0.5 101 1561 0 538 0 2.0 0.4 0.000 0 0.0
40 -0.02 0.00 0.00 450.7 1.000 -48 -24 0.00 0.00 0.077 0.5 106 1502 0 493 0 2.6 -0.1 0.481 2 0.6
41 0.00 0.00 0.00 450.7 1.000 -48 -24 0.00 0.00 0.077 0.6 133 1574 0 511 0 2.5 -0.1 0.000 0 0.0
42 0.00 -0.01 0.00 450.7 1.000 -47 -23 0.00 0.00 0.091 0.5 124 1581 0 539 0 2.7 0.6 0.000 0 0.0
43 -0.01 0.00 -0.00 450.6 1.000 -47 -23 0.00 0.00 0.089 0.5 139 1540 0 536 0 2.8 -0.3 0.000 0 0.0
44 -0.01 0.01 -0.00 450.7 1.000 -48 -23 0.00 0.00 0.085 0.6 124 1563 0 512 0 3.6 0.4 0.000 0 0.0
45 0.00 0.00 0.00 450.6 1.000 -48 -22 0.00 0.00 0.080 0.5 133 1520 0 520 0 2.9 -0.8 0.000 0 0.0
RESULTS OF POSTREFINEMENT
30 successive pairs of images will be used
Each image will have its own missetting angles
Initial cell parameters 90.163 90.163 46.854 90.00 90.00 120.00
Initial missetting angles 0.133 0.087 0.027
Cell parameters are not refined
Beam parameters are being refined
Input values (degrees): mosaic spread (EPS) 0.666 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 0.12 0.07 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.040 49
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 0.11 0.05 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.040 100
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 0.12 0.06 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.040 176
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 0.13 0.08 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.043 222
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 0.12 0.06 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.044 282
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 0.12 0.06 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.045 350
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 0.11 0.05 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.046 402
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 0.11 0.05 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.047 469
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 0.12 0.06 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 534
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 0.11 0.05 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 585
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 0.10 0.04 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 666
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 0.10 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 726
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 0.10 0.03 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 788
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 0.11 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 840
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 0.10 0.04 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 910
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 0.11 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 967
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 0.10 0.03 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1025
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 0.10 0.04 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1076
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 0.08 0.02 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1135
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 0.08 0.02 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1187
sds PSIY 0.02 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 0.09 0.03 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1239
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 0.08 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1299
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 0.07 0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1353
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 0.06 0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1410
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 0.09 0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1449
sds PSIY 0.02 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 0.08 0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1505
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 0.06 -0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1559
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 0.06 0.00 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1599
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 0.07 0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1663
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
31 0.07 0.00 0.05 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1720
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
32 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1708
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
33 0.04 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1704
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
34 0.07 0.00 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1690
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
35 0.07 -0.00 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.047 1694
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
36 0.04 -0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.047 1701
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
37 0.04 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.046 1697
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
38 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.046 1697
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
39 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.045 1691
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
40 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.044 1676
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
41 0.02 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.69 0.00 0.00 0.044 1676
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
42 0.03 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.69 0.00 0.00 0.043 1640
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
43 0.03 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.69 0.00 0.00 0.043 1622
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
44 0.04 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.68 0.00 0.00 0.042 1605
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
45 0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.68 0.00 0.00 0.041 1615
sds PSIY 0.01 PSIZ 0.01 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 1.8A)
46 -0.01 0.00 0.00 450.6 1.000 -47 -22 0.00 0.00 0.088 0.5 119 1470 0 481 0 2.4 0.0 0.000 0 0.0
47 0.01 0.01 0.00 450.7 1.000 -47 -21 0.00 0.00 0.077 0.4 117 1503 0 447 0 4.0 -0.0 0.000 0 0.0
48 0.00 -0.01 0.00 450.6 1.000 -47 -21 0.00 0.00 0.093 0.4 117 1525 0 500 0 2.3 -0.0 0.000 0 0.0
49 0.03 0.02 -0.00 450.6 1.000 -46 -20 0.00 0.00 0.075 0.5 141 1521 0 498 0 2.6 0.6 0.000 0 0.0
50 0.01 -0.01 0.00 450.6 1.000 -45 -19 0.00 0.00 0.071 0.4 145 1517 0 518 0 3.1 -0.2 0.000 0 0.0
51 0.00 0.02 -0.00 450.6 1.000 -45 -21 0.00 0.00 0.078 0.4 160 1529 0 515 0 2.8 0.6 0.000 0 0.0
52 -0.01 0.01 -0.00 450.6 1.000 -45 -21 0.00 0.00 0.093 0.4 125 1513 0 468 0 3.5 0.4 0.000 0 0.0
53 -0.02 0.00 -0.00 450.6 1.000 -46 -21 0.00 0.00 0.094 0.5 150 1440 0 464 0 3.9 0.1 0.098 2 1.9
54 0.00 0.00 -0.00 450.6 1.000 -46 -20 0.00 0.00 0.079 0.5 184 1449 0 506 0 4.3 0.5 0.000 0 0.0
55 0.01 -0.01 -0.00 450.6 1.000 -46 -20 0.00 0.00 0.073 0.4 126 1475 0 491 0 3.5 0.2 0.000 0 0.0
56 0.00 0.00 0.00 450.6 1.000 -46 -21 0.00 0.00 0.085 0.5 169 1464 0 482 0 3.7 -0.2 0.000 0 0.0
57 0.04 0.02 0.00 450.6 1.000 -45 -20 0.00 0.00 0.070 0.5 170 1444 0 501 0 2.7 0.2 0.000 0 0.0
58 0.00 0.00 0.00 450.6 1.000 -45 -20 0.00 0.00 0.082 0.4 169 1396 0 429 0 3.3 0.0 0.000 0 0.0
59 0.01 0.00 -0.00 450.6 1.000 -44 -19 0.00 0.00 0.081 0.5 173 1395 0 439 0 3.3 -0.0 0.000 0 0.0
60 0.00 0.00 0.00 450.6 1.000 -45 -20 0.00 0.00 0.099 0.6 178 1429 0 506 0 2.9 0.2 0.000 0 0.0
61 0.01 0.01 0.00 450.6 1.000 -45 -21 0.00 0.00 0.069 0.5 180 1418 0 478 0 3.0 0.2 0.000 0 0.0
62 0.03 0.01 0.00 450.6 1.000 -44 -21 0.00 0.00 0.094 0.5 167 1438 0 456 0 2.9 0.1 0.000 0 0.0
63 0.00 0.00 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.082 0.6 188 1422 0 459 0 2.3 -0.2 0.000 0 0.0
64 0.01 0.00 0.00 450.6 1.000 -44 -21 0.00 0.00 0.071 0.4 174 1385 0 484 0 2.9 -0.5 0.000 0 0.0
65 0.01 0.00 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.074 0.4 173 1391 0 460 0 3.3 -0.4 0.000 0 0.0
66 0.04 0.00 -0.00 450.6 1.000 -43 -21 0.00 0.00 0.097 0.5 194 1371 0 462 0 3.0 -0.0 0.000 0 0.0
67 0.00 0.00 -0.00 450.6 1.000 -44 -22 0.00 0.00 0.091 0.6 188 1340 0 448 0 3.9 0.1 0.000 0 0.0
68 0.00 0.00 0.00 450.6 1.000 -44 -21 0.00 0.00 0.092 0.6 180 1395 0 487 0 3.3 -0.1 0.000 0 0.0
69 0.00 0.00 0.00 450.6 1.000 -44 -21 0.00 0.00 0.094 0.5 231 1348 0 463 0 2.4 -0.1 0.000 2 0.0
70 0.00 -0.01 0.00 450.6 1.000 -44 -21 0.00 0.00 0.107 0.6 194 1285 0 392 0 3.5 0.1 1.000 2 0.2
71 0.00 -0.01 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.089 0.7 222 1370 0 477 0 3.9 -0.1 0.000 0 0.0
72 0.00 0.00 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.095 0.5 242 1340 0 456 0 2.8 0.7 0.000 0 0.0
73 0.00 0.02 0.00 450.6 1.000 -45 -21 0.00 0.00 0.088 0.5 182 1281 0 441 0 3.8 -0.1 0.088 2 0.3
74 0.00 -0.01 0.00 450.6 1.000 -45 -21 0.00 0.00 0.089 0.5 193 1354 0 457 0 2.9 0.1 -1.000 2 0.1
75 0.00 -0.04 0.01 450.6 1.000 -45 -20 0.00 0.00 0.090 0.4 270 1361 0 479 0 2.2 -0.0 0.126 6 1.0
76 0.02 0.00 0.00 450.6 1.000 -44 -20 0.00 0.00 0.091 0.6 179 1281 0 439 0 4.0 0.4 0.500 6 0.3
77 0.01 0.00 0.00 450.6 1.000 -44 -20 0.00 0.00 0.085 0.6 215 1299 0 429 0 3.5 0.4 0.197 4 1.2
78 0.01 0.01 -0.00 450.6 1.000 -44 -20 0.00 0.00 0.089 0.6 243 1360 0 457 0 3.6 -0.4 1.136 10 0.5
79 0.01 0.00 -0.00 450.7 1.000 -44 -20 0.00 0.00 0.110 0.6 247 1314 0 443 0 3.7 0.1 0.275 14 0.5
80 0.00 -0.02 0.00 450.6 1.000 -44 -19 0.00 0.00 0.102 0.5 173 1282 0 474 0 3.5 -0.0 0.338 14 0.4
81 0.00 -0.02 0.00 450.6 1.000 -44 -19 0.00 0.00 0.099 0.6 186 1332 0 466 0 1.7 -0.0 0.539 32 0.5
82 0.03 -0.02 0.00 450.6 1.000 -43 -19 0.00 0.00 0.104 0.7 208 1342 0 484 0 3.5 0.2 0.132 59 0.8
83 0.00 0.00 -0.00 450.7 1.000 -44 -19 0.00 0.00 0.089 0.6 227 1363 0 458 0 4.3 0.0 0.149 39 1.0
84 0.00 0.01 -0.00 450.7 1.000 -44 -19 0.00 0.00 0.085 0.5 227 1357 0 435 0 3.8 -0.2 0.254 32 1.6
85 -0.03 -0.05 0.01 450.7 1.000 -45 -19 0.00 0.00 0.114 0.4 203 1307 0 460 0 2.3 0.1 0.205 12 1.1
86 -0.02 -0.03 0.00 450.7 1.000 -45 -19 0.00 0.00 0.114 0.5 204 1254 0 451 0 2.0 -0.4 0.204 16 0.3
87 -0.01 -0.01 0.00 450.7 1.000 -46 -19 0.00 0.00 0.109 0.6 234 1244 0 420 0 2.9 0.1 1.300 8 0.4
88 -0.01 -0.02 0.00 450.7 1.000 -47 -19 0.00 0.00 0.117 0.5 236 1261 0 450 0 3.1 0.1 0.667 2 0.2
89 -0.02 0.00 -0.00 450.7 1.000 -47 -19 0.00 0.00 0.117 0.6 236 1283 0 409 0 3.8 0.1 0.000 2 0.2
90 0.04 0.00 -0.00 450.7 1.000 -46 -20 0.00 0.00 0.099 0.7 252 1267 0 417 0 4.1 0.1 1.000 2 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
46 0.02 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.041 1589
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
47 0.02 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.041 1574
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
48 0.01 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.041 1575
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
49 0.01 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.66 0.00 0.00 0.040 1585
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
50 0.01 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.66 0.00 0.00 0.039 1564
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
51 0.00 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.66 0.00 0.00 0.039 1574
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
52 0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.65 0.00 0.00 0.038 1578
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
53 -0.01 -0.02 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.65 0.00 0.00 0.038 1561
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
54 -0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.64 0.00 0.00 0.037 1548
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
55 -0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.64 0.00 0.00 0.037 1554
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
56 0.00 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.63 0.00 0.00 0.036 1564
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
57 -0.01 -0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.63 0.00 0.00 0.036 1558
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
58 -0.02 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.63 0.00 0.00 0.036 1565
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
59 -0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.62 0.00 0.00 0.036 1554
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
60 -0.03 -0.02 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.62 0.00 0.00 0.035 1535
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
61 -0.01 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.62 0.00 0.00 0.035 1530
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
62 -0.03 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.035 1539
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
63 -0.03 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.035 1544
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
64 -0.04 -0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.034 1532
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
65 -0.04 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.034 1509
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
66 -0.04 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.60 0.00 0.00 0.034 1502
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
67 -0.05 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.60 0.00 0.00 0.034 1490
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
68 -0.03 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.60 0.00 0.00 0.034 1468
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
69 -0.04 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.59 0.00 0.00 0.033 1465
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
70 -0.05 -0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.59 0.00 0.00 0.033 1469
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
71 -0.05 -0.00 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.59 0.00 0.00 0.033 1453
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
72 -0.04 -0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.033 1446
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
73 -0.05 -0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.032 1454
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
74 -0.07 0.00 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.032 1457
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
75 -0.07 0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.032 1425
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
76 -0.08 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1428
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
77 -0.07 0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1434
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
78 -0.08 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1421
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
79 -0.07 0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1412
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
80 -0.07 0.02 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.031 1411
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
81 -0.07 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.031 1389
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
82 -0.08 0.03 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.030 1383
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
83 -0.08 0.03 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.030 1393
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
84 -0.08 0.03 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.55 0.00 0.00 0.030 1391
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
85 -0.08 0.03 -0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.55 0.00 0.00 0.030 1389
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
86 -0.08 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.55 0.00 0.00 0.030 1375
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
87 -0.09 0.04 -0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1366
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
88 -0.09 0.05 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1376
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
89 -0.10 0.05 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1364
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
90 -0.11 0.06 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1377
sds PSIY 0.01 PSIZ 0.01 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 1.8A)
91 0.03 -0.03 0.00 450.7 1.000 -45 -20 0.00 0.00 0.112 0.7 252 1259 0 425 0 3.0 -0.1 0.158 2 0.4
92 0.01 0.00 0.00 450.7 1.000 -44 -20 0.00 0.00 0.097 0.6 262 1257 0 418 0 3.0 0.0 0.500 6 0.1
93 0.00 -0.01 0.00 450.7 1.000 -44 -20 0.00 0.00 0.103 0.6 245 1268 0 402 0 3.8 0.3 0.186 8 1.0
94 0.00 -0.01 0.00 450.7 1.000 -44 -20 0.00 0.00 0.092 0.6 262 1238 0 412 0 3.1 0.3 0.238 4 0.2
95 -0.02 0.00 0.00 450.7 1.000 -45 -21 0.00 0.00 0.102 0.7 275 1228 0 392 0 4.8 -0.0 0.121 12 0.6
96 0.00 0.00 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.101 0.7 271 1223 0 425 0 3.8 -0.0 0.267 8 0.3
97 0.00 -0.01 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.096 0.7 265 1228 0 389 0 3.3 0.1 0.159 14 0.5
98 -0.04 0.00 0.00 450.7 1.000 -46 -20 0.00 0.00 0.100 0.6 273 1204 0 396 0 4.4 0.3 0.000 0 0.0
99 -0.02 -0.03 0.01 450.7 1.000 -46 -20 0.00 0.00 0.094 0.5 275 1212 0 403 0 3.2 0.1 0.938 8 0.6
100 0.00 0.00 0.00 450.7 1.000 -46 -20 0.00 0.00 0.086 0.7 278 1229 0 431 0 3.3 0.1 0.492 14 0.4
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
91 -0.11 0.06 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1366
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
92 -0.11 0.06 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1370
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
93 -0.11 0.07 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1373
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
94 -0.10 0.07 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1385
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
95 -0.11 0.07 -0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1392
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
96 -0.10 0.07 -0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.029 1381
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
97 -0.12 0.08 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1388
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
98 -0.12 0.09 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1407
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
99 -0.12 0.09 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1398
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
100 -0.12 0.10 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.51 0.00 0.00 0.028 1419
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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.
POOR PROFILES IN SOME AREAS
===========================
For 9 profiles the correlation coefficient with the central profile is less than 0.5.
Smallest correlation coefficient is 0.23
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 11 0.29 46 6 0.48 46 11 0.39 46 15 0.36
91 1 0.40 91 11 0.32
*** 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 1.2 by 1.2mm.
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.
This is because reflections in some regions of the detector are too weak to form reliable profiles,
so reflections from adjacent regions are being included
This is acceptable for outer profiles, but if innerprofiles are being averaged
then the resolution limit is probably set too high.
Refined detector parameters:
Post refinement:
Elven plots: