Table 2.
Analysis of the presence of crystal modulation in the structures belonging to crystal form I with EVAL15 package for modulated structures.
| Dataset ID | 2WNN | 2WNQ | 2WNZ | 2WO5 | 2WPB | 4BWL | Y137A |
|---|---|---|---|---|---|---|---|
| Bravais | P | P | P | P | P | P | P |
| Pointgroup | 2/m | 2/m | 2/m | 2/m | 2/m | 2/m | 2/m |
| Cell axes a,b,c (Å) | 54.8, 142.8, 83.7 | 54.8, 142.1, 84.5 | 57.4, 143.0, 83.9 | 54.6, 141.9, 84.0 | 56.8, 143.5, 84.2 | 56.1, 143.5, 83.6 | 54.8, 142.4, 83.7 |
| alpha (°) | 90.00, 109.0, 90.00 | 90.00, 108.9, 90.00 | 90.00, 109.9, 90.00 | 90.00, 108.9, 90.00 | 90.00, 109.8, 90.00 | 90.00, 109.6, 90.00 | 90.00, 109.0, 90.00 |
| qvx1* | 0.16 | 0.14 | — | 0.18 | — | — | 0.22 |
| qvy1* | 0.00 | 0.00 | — | 0.00 | — | — | 0.00 |
| qvz1* | 0.43 | 0.42 | — | 0.42 | — | — | 0.42 |
| Resolution (Å) | 41.9-1.65 | 49.9-1.80 | 38.7-1.80 | 48.7-2.20 | 47.8-2.05 | 49.6-1.80 | 49.9-1.80 |
| Rmerge | 0.070 (0.482) | 0.081 (0.643) | 0.059 (0.445) | 0.121 (0.619) | 0.084 (0.367) | 0.088 (1.043) | 0.099 (0.751) |
| Rmeas | 0.083 (0.585) | 0.096 (0.769) | 0.069 (0.543) | 0.144 (0.737) | 0.099 (0.429) | 0.103 (1.217) | 0.119 (0.899) |
| Rpim | 0.044 (0.327) | 0.052 (0.417) | 0.036 (0.307) | 0.077 (0.395) | 0.052 (0.221) | 0.053 (0.623) | 0.064 (0.489) |
| <I/sigI> | 10.6 (1.8) | 8.5 (1.5) | 12.3 (1.8) | 6.8 (2.1) | 9.0 (2.9) | 7.4 (1.0) | 7.8 (1.4) |
| Completeness (%) | 92.0 (61.2) | 97.9 (97.0) | 99.4 (94.6) | 99.9 (99.7) | 98.5 (97.9) | 98.7 (98.0) | 99.8 (98.5) |
| Redundancy | 3.5 (3.2) | 3.4 (3.3) | 3.6 (3.1) | 3.4 (3.4) | 3.6 (3.7) | 3.7 (3.8) | 3.5 (3.4) |
| Reflections | 1358205 (75799) | 1111355 (107314) | 413549 (32220) | 625336 (60979) | 282230 (28483) | 419064 (42200) | 1132807 (108078) |
| Unique | 401726 (26603) | 331525 (32667) | 116035 (11021) | 183588 (18294) | 78040 (7722) | 113330 (11261) | 335150 (33038) |
| Main reflections only | |||||||
| Rmerge | 0.051 (0.340) | 0.053 (0.412) | — | 0.077 (0.362) | — | — | 0.061 (0.503) |
| Rmeas | 0.061 (0.413) | 0.064 (0.492) | — | 0.092 (0.432) | — | — | 0.073 (0.603) |
| Rpim | 0.033 (0.232) | 0.035 (0.267) | — | 0.050 (0.232) | — | — | 0.039 (0.329) |
| <I/sigI> | 12.6 (2.8) | 11.7 (2.5) | — | 8.1 (3.0) | — | — | 8.5 (1.9) |
| Completeness (%) | 91.9 (61.3) | 97.2 (96.6) | — | 99.8 (99.2) | — | — | 99.7 (98.3) |
| Redundancy | 3.5 (3.2) | 3.3 (3.4) | — | 3.4 (3.4) | — | — | 3.4 (3.4) |
| No. Reflections | 447223 (25340) | 354109 (35713) | — | 203706 (20152) | — | — | 373048 (35922) |
Four of the seven datasets were modulated. Statistics may differ slightly from Table 1 due to the processing being performed using a different package.
*q vector components.