Table 3.
Data Collection and Refinement Statistics
| AtLpxA | |
|---|---|
| Data Collectiona | |
| Source/Detector | SER-CAT 22-BM /Mar225 CCD |
| Space Group | P6322 |
| a, b, c (Å) | 86.2, 86.2, 200.3 |
| Wavelength (Å) | 1.00 |
| Oscillation Range/Δ,° | 0 ~ 90 /0.75 |
| Resolution (Å) | 50.00 – 2.10 (2.14 – 2.10) |
| No. of Reflections | |
| Measured | 663184 |
| Unique | 26374 |
| Completeness (%) | 100.0 (100.0) |
| Average I/σ(I) | 21.4 (3.1) |
| Redundancy | 10.5 (9.1) |
| Rmerge (%)1 | 11.0 (55.0) |
| Refinement | |
| Resolution (Å) | 24.88 – 2.10 (2.16 – 2.10) |
| No. reflections | 24836 |
| Rwork (%) | 20.7 |
| Rfree (%)b | 24.1 |
| r.m.s. deviations | |
| Bond lengths (Å) | 0.009 |
| Bond angles (°) | 1.163 |
| No. of protein residues in A.U. | 288 |
| No. of water molecules | 165 |
| Average B-factor (Å2) | |
| Protein | 18.0 |
| Water | 25.9 |
| Ramachandran (%) | |
| Favored regions | 96.15 |
| Allowed regions | 99.65 |
| Disallowed regions | 0.35 |
| All-atom clash score | 6.95 |
| MolProbity score | 1.64 |
a
Highest resolution shell is shown in parenthesis. Data were collected from a single crystal.
b
Rfree is the R value obtained for a test set of reflections consisting of randomly selected 5% subset for the data excluded from refinement.