Table 1.
Data collection, phasing, and refinement statistics
| Native | Mercury |
|||
|---|---|---|---|---|
| Peak | Inflection | Remote | ||
| Data collection | ||||
| Space group | P43212 | |||
| Cell dimensions | ||||
| a, b, c, Å | 53.4, 53.4, 130.0 | |||
| Wavelength | 0.9795 | 1.0062 | 1.00936 | 0.9686 |
| Resolution, Å | 30–2.0 (2.07–2.0) | 30–2.7 (2.8–2.7) | 30–2.7 (2.8–2.7) | 30–2.7 (2.8–2.7) |
| Rmerge* | 0.077 (0.436)† | 0.105 (0.453) | 0.115 (0.536) | 0.114 (0.466) |
| I/σI | 31 (11) | 23 (8) | 31 (7) | 25 (9) |
| Completeness, % | 97.7 (96.3) | 99.9 (99.9) | 99.9 (100.0) | 99.9 (100.0) |
| Phasing figure of merit | 0.43 (30.0–2.8 Å) | |||
| Refinement | ||||
| No. of reflections | 12,473 (1,283) | |||
| Rwork/Rfree‡ | 0.224/0.249 | |||
| No. of atoms | 2,913 | |||
| Residues | 179 | |||
| Water | 197 | |||
| B-factors | ||||
| Protein | 28 | |||
| Water | 42 | |||
| Wilson | 25 | |||
| rmsds | ||||
| Bond lengths, Å | 0.007 | |||
| Bond angles, ° | 1.4 | |||
*Rmerge = ΣΣj|Ij − 〈I〉/ΣΣjIj.
†Highest resolution shell for compiling statistics.
‡Rwork = Σ(|Fobs| − |Fcalc|)/Σ|Fobs|. Rfree = Rwork for 10% of the reflections selected at random and removed from the refinement.