Table 1.
Data collection and refinement statistics (molecular replacement).
| Wild type, pH 7 | Wild type, DTT | Wild type, pH 10 | C7S, pH 7 | |
|---|---|---|---|---|
| PDB accession code | 6T14 | 6T19 | 6T1A | 6T1C |
| Data collection | ||||
| Space group | P6122 | P6122 | P6122 | P6122 |
| Cell dimensions | ||||
| a, b, c (Å) | 64.8, 64.8, 164.5 | 65.6, 65.6, 164.3 | 65.5, 65.5, 165.5 | 65.6, 65.6, 164.1 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| X-ray beam focus (μm) | 1.3 | 1.3 | 1.3 | 1.3 |
| Number of collected frames | 65473 | 39547 | 45117 | 18218 |
| Number of indexed patterns | 8584 | 18882 | 20052 | 7754 |
| Number of merged images | 8462 b | 18766 b | 19924 b | 7683 b |
| Resolution (Å)a | 43.5-1.86 (1.89-1.86) | 43.5-1.83 (1.86-1.83) | 43.5-1.85 (1.88-1.85) | 43.5-1.97 (2.01-1.97) |
| Number of observations | 2003832 (16132) | 3285436 (30913) | 3123781 (30982) | 1203324 (23089) |
| Number of unique reflections | 17966 (898) | 18261 (1003) | 18439 (910) | 14420 (877) |
| I/σ(I)a | 18.6 (1.6) | 32.8 (3.0) | 34.6 (3.2) | 19.8 (2.8) |
| Rsplit (%)a | 12.5 (87.7) | 7.4 (51.7) | 7.0 (49.5) | 12.5 (61.6) |
| CC1/2a | 99.5 (7.8) | 99.8 (16.4) | 99.8 (7.3) | 99.4 (17.8) |
| Completeness (%)a | 98.7 (100.0) | 99.9 (100.0) | 99.9 (100.0) | 99.9 (100.0) |
| Multiplicitya | 107.8 (18.0) | 160.5 (30.8) | 165.4 (33.6) | 65.8 (26.33) |
| Refinement | ||||
| Resolution (Å)a | 1.86 (1.91–1.86) | 1.85 (1.90–1.85) | 1.85 (1.90–1.85) | 2.00 (2.05–2.00) |
| Number of reflectionsa | 16099 (1126) | 17339 (1231) | 17513 (1262) | 13698 (722) |
| Rwork /Rfreea | 0.21.7 (0.503)/0.25.9 (0.451) | 0.231 (0.459)/0.295 (0.547) | 0.237 (0.497)/0.287 (0.494) | 0.220 (0.427)/0.267 (0.473) |
| Number of atoms | ||||
| Protein | 1923 | 1941 | 1987 | 1941 |
| Water | 251 | 293 | 281 | 276 |
| B-factors (Å2) | ||||
| Protein | 30.2 | 32.6 | 36.1 | 35.8 |
| Water | 47.7 | 52.3 | 48.5 | 48.0 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.007 | 0.007 | 0.007 | 0.007 |
| Bond angles (°) | 1.146 | 1.083 | 1.103 | 1.120 |
aValues in parentheses are for highest-resolution shell.
bThe number of merged images corresponds to number of crystals used to solve the structure.