Table 1. Data collection and refinement statistics.
| Data collection | Native | TaBr cluster derivative MAD |
Sulfur SAD (20 data sets from 11 crystals) | ||
|---|---|---|---|---|---|
| Peak | Inflection | Remote | |||
| Space group | P212121 | P212121 | P212121 | ||
| Cell dimensions, a, b, c (Å) | 65.7, 173.9, 319. 8 | 65.0, 175.2, 319.2 | 65.8, 175.4, 318.0 | 65.5, 175.4, 318.0 | 66.2, 174.4, 321.8 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) (high-res. shell) | 48.8−3.6 (3.8−3.6) | 48.6−4.2 (4.4−4.2) | 48.6−4.2 (4.4−4.2) | 48.6−4.2 (4.4−4.2) | 50.0−3.9 (4.1−3.9) |
| Reflections | 437,274 | 143,710 | 143,704 | 134,224 | 6,878,352 |
| Unique reflections | 43,821 | 27,613 | 27,756 | 26,056 | 65,471 |
| Rmeas (%) | 12.7 (92.2) | 18.5 (54.3) | 18.9 (67.1) | 18.1 (62.1) | 35.3 (147.7) |
| CC(1/2) | 99.9 (89.5) | 99.6 (82.0) | 99.3 (72.8) | 99.4 (79.1) | 99.9 (89.7) |
| Completeness (%) | 99.9 (99.5) | 99.0 (94.4) | 99.3 (96.7) | 99.2 (92.8) | 99.9 (99.8) |
| I/σI | 14.4 (2.9) | 10.3 (3.2) | 9.5 (2.7) | 9.4 (2.6) | 24.8 (4.3) |
| Multiplicity | 10.0 (9.9) | 5.2 (5.3) | 5.2 (5.2) | 5.2 (4.9) | 105.1 (55.1) |
| Anomalous completeness | — | 97.0 (91.0) | 97.0 (92.9) | 96.9 (86.8) | 99.9 (99.8) |
| Refinement | |||||
| Rwork/Rfree | 26.8/29.5 | ||||
| r.m.s. deviations | |||||
| Bonds lengths (Å) | 0.007 | ||||
| Bond angles (°) | 0.99 | ||||
| Total number of protein atoms | 16,065 | ||||
| Average B factor (Å2) | All, 87.0 | Chain A, 50.1 | Chain B, 98.7 | Chain C, 91.7 | Chain D, 121.2 |
High res., high resolution; MAD, multiple wavelength anomalous dispersion; SAD, single wavelength anomalous dispersion.