Table 1.
Statistics from crystallographic analysis
| Complex | Se-HerA | HerA | HerA-ADP |
|---|---|---|---|
| PDB ID | - | 7WRW | 7WRX |
| Data collection | |||
| Source | SSRF-BL10U2 | SSRF-BL02U1 | SSRF-BL02U1 |
| Wavelength (Å) | 0.9762 (peak) | 1 | 0.9795 |
| Resolution (Å) | 49.51-3.1 (3.15-3.1) | 49.41-3.0 (3.05-3.0) | 102.96-3.4 (3.46-3.4) |
| Space group | P3121 | P3121 | P212121 |
| Cell dimensions: a, b, c | 279.84, 279.84, 105.87 | 279.03, 279.03, 105.68 | 106.01, 202.87, 411.85 |
| Observations | 872275 (40532) | 581681 (28756) | 644347 (30229) |
| Unique reflections | 86205 (4280) | 94205 (4621) | 120020 (5712) |
| Rmerge (%) | 9.6 (86.9) | 8.3 (83.5) | 15.7 (61.8) |
| I/σI | 19.1 (3.2 | 16.4 (2.6) | 7.8 (2.8) |
| Completeness (%) | 100 (99.8) | 99.8 (99.1) | 97.5 (94.1) |
| Redundancy/Anom Redundancy | 10.1/5.2 | 6.2/- | 5.4/- |
| Refinement statistics | |||
| Resolution (Å) | - | 10.0-3.0 (3.05-3.0) | 10.0-3.4 (3.46-3.4) |
| Rfactor (%)/Rfree (%) | - | 22.5/24.6 | 27.6/29.1 |
| rmsd bonds (Å)/angles (°) | - | 0.010/1.279 | 0.008/1.24 |
| Ramachandran plot: Outliers (%)/Favored (%) | - | 0/97.2 | 0/96.4 |
The values in parentheses refer to the last shell
Rfactor = Σ||F(obs)- F(calc)||/Σ|F(obs)|
Rfree = R factor calculated using 5.0% of the reflection data randomly chosen and omitted from the start of refinement