Table 2.
Data collection and refinement statistics.
| PDB code: | R27L | A75I | A79S | P84R |
|---|---|---|---|---|
| 4MJE | 4MJA | 4MJB | 4MJC | |
| DATA COLLECTION | ||||
| Wavelength (Å) | 0.9795 | 1.2320 | 1.2830 | 1.1270 |
| Space group | P212121 | P212121 | P212121 | P212121 |
| CELL DIMENSIONS | ||||
| a, b, c (Å) | 37.3, 39.1, 50.6 | 37.2, 38.4, 51.6 | 37.2, 38.1, 51.6 | 37.2, 38.8, 50.7 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 30.95-1.2 | 30.81-2.0 | 30.68-2.1 | 30.83-1.4 |
| Mosaicity (°) | 0.35 | 0.67 | 0.4 | 0.79 |
| Rsym or Rmerge | 7.4 (30.4) | 7.3 (19.2) | 4.5 (13.1) | 6.7 (31.9) |
| I/σ I | 11.8 (3.3) | 16 (7.0) | 20.2 (2.2) | 9.6 (3.2) |
| Completeness (%) | 99.5 (99.8) | 99.9 (99.7) | 99.3 (87.5) | 98.8 (99.8) |
| Redundancy | 13.3 (13.2) | 6.3 (6.4) | 6.8 (6.6) | 3.3 (3.3) |
| REFINEMENT | ||||
| Resolution (Å) | 30-1.2* | 30-2.0** | 30.7-2.11 | 26.8-1.4 |
| No. reflections | 23433 | 5603 | 4418 | 14533 |
| Rwork/Rfree (%) | 17.87/19.78 | 20.57/22.92 | 19.02/22.81 | 17.81/21.57 |
| NO. ATOMS | ||||
| Protein | 1654 | 846 | 838 | 883 |
| SO4 | 10 | – | 10 | 5 |
| Water | 106 | 62 | 51 | 93 |
| B-FACTORS (Å2) | ||||
| protein | 9.8 | 20.50 | 22.60 | 15.8 |
| SO4 | 20.0 | – | 99.60 | 16.8 |
| Water | 20.0 | 26.40 | 26.90 | 24.1 |
| R.M.S. DEVIATIONS | ||||
| Bond lengths (Å) | 0.009 | 0.03 | 0.004 | 0.009 |
| Bond angles (°) | 1.27 | 2.13 | 0.96 | 1.298 |
| RAMACHANDRAN PLOT | ||||
| % Ideal | 97 | 94 | 95 | 97 |
| % Allowed | 3 | 6 | 5 | 3 |
| Outliers | 0 | 0 | 0 | 0 |
*
Coordinates refined with “riding” hydrogen atoms.
**
No sulfate ions were present in this crystal structure.