Table 1.
Data collection and refinement statistics
| Data set
|
|||
|---|---|---|---|
| λ1 | λ2 | λ3 | |
| Wavelength, Å | 0.9791 | 0.9789 | 0.9686 |
| Resolution, Å | 20.0–2.3 | 20.0–2.3 | 20.0–2.3 |
| No. of observations | 184,409 | 180,695 | 168,715 |
| No. of unique reflections | 27,098 | 30,005 | 29,499 |
| Completeness (%)* | 89.1 (92.6) | 98.6 (99.8) | 97.6 (99.5) |
| Rsym (%)*† | 5.8 (37.5) | 5.7 (32.9) | 4.8 (32.0) |
| Phasing (F/σ(F) ≥ 1.0) | |||
| Resolution, Å | 2.7 | 2.4 | 2.3 |
| Phasing Power‡ | 1.62 | 2.54 | — |
| Figure of merit | 0.49 for 23,123 phased reflections | ||
| 0.79 post-solvent flattening | |||
| Refinement statistics (λ3 data set) | |||
| No. of reflections (F/σ(F) ≥ 2.0) | |||
| Working | 25,681 | ||
| Test | 1,343 | ||
| R (Rfree)§ | 22.1% (27.5%) | ||
| No. of protein atoms | 3,666 | ||
| No. of waters | 204 | ||
| 〈B-factor〉, Å2 | |||
| Monomer A | 55.0 | ||
| Monomer B | 54.1 | ||
| Water | 57.1 | ||
| r.m.s.d. from ideality | |||
| Bond lengths, Å3 | 0.0118 | ||
| Angles, deg | 1.62 | ||
*
Values in parentheses refer to statistics for data in the 2.38–2.30 Å resolution shell.
†
Rsym = ∑|I − 〈I〉|/∑〈I〉.
‡
Phasing power: FHC/E for the isomorphous case and 2FHC"/E for the anomalous case, where FHC is the calculated heavy atom structure factor and E is the rms lack of closure.
§
R = ∑|FO − FC|∑FO; Rfree computed using randomly selected 5% of the data that were excluded throughout the refinement.