Table 1.
Data collection and refinement statistics
| CraCRYΔ496* 5ZM0 | CraCRYΔ496 6FN3 | CraCRYΔ496•8-HDF 6FN2 | CraCRYΔ496•(6-4) DNA 6FN0 | |
|---|---|---|---|---|
| Data collection and processing | ||||
| X-ray source, beamline | BESSY II Berlin, 14.3 | BESSY II Berlin, 14.3 | ESRF, Grenoble, | ESRF, Grenoble |
| NSRRC, Hsinchu, 05A | ID23-2 | ID23-1 | ||
| Detector | MX-225 and MX-300 | MX-225 | Pilatus6m | Pilatus6m |
| Wavelength (Å) | 0.894 and 0.998 | 0.894 | 0.992 | 1.033 |
| Space group | P212121 | P212121 | P212121 | P42212 |
| Cell dimensions (a, b, c) | 50.21, 65.12, 151.98 | 151.80, 50.13, 65.07 | 150.25, 50.53, 64.97 | 146.24, 146.24, 67.44 |
| Resolution (Å) | 39.8–1.60 (1.66–1.60) | 75.9–1.9 (2.0–1.9) | 29.8–2.3 (2.4–2.3) | 103.4–2.9 (3.0–2.9) |
| Total reflections‡ | 886 219 (66 592) | 74 526 (7462) | 43 054 (4233) | 33 333 (3269) |
| Multiplicity‡ | 13.3 (10.2) | 2.0 (2.0) | 2.0 (2.0) | 2.0 (2.0) |
| Unique reflections‡ | 66 645 (6554) | 38 187 (3803) | 22 003 (2159) | 16 737 (1639) |
| Completeness (%)‡ | 100 (100) | 95.5 (96.6) | 96.6 (97.2) | 99.8 (99.9) |
| R merge *,‡ | 0.275 (1.68) | 0.058 (0.211) | 0.070 (0.205) | 0.050 (0.307) |
| CC1/2 *,‡ | 0.992 (0.506) | |||
| I/σ(I) ‡ | 8.5 (1.3) | 13.7 (4.4) | 7.2 (3.5) | 12.5 (2.7) |
| Mosaicity (°) | 0.150 | 0.15 | 1.53 | 0.134 |
| Wilson B-factor (Å2) | 10.01 | 11.74 | 19.75 | 61.95 |
| Refinement | ||||
| Resolution (Å) | 39.8–1.6 | 75.9–1.9 | 29.8–2.3 | 61.2–2.9 |
| R factor, Rfree | 0.159, 0.188 | 0.163, 0.206 | 0.170, 0.228 | 0.155, 0.215 |
| Reflections (working, test set) | 66 645, 3302 | 37 003, 1184 | 21 265, 682 | 16 201, 536 |
| Completeness for range (%) | 100 | 95.6 | 96.5 | 99.8 |
| r.m.s.d. from ideal: | ||||
| Bond lengths (Å) | 0.008 | 0.009 | 0.009 | 0.010 |
| Bond angles (°) | 1.280 | 1.416 | 1.436 | 1.507 |
| Total number of atoms | 4907 | 4527 | 4306 | 4754 |
| Mean B-value (Å2) | 15.0 | 13.6 | 21.5 | 63.8 |
*5ZM0 corresponds to a composite dataset based on a total of four crystals collected at BESSY II and NSRRC achieving a multiplicity of 13.29. As described before (28), high multiplicity datasets suffer profoundly from Rmerge-derived resolution cutoffs. Instead, the 50% correlation coefficient (CC1/2) should be used (28). In this case, the maximum resolution cutoff was determined by a minimal CC1/2 value of 0.5 at the highest resolution shell.
‡Values in parentheses correspond to highest resolution shell.