TABLE 1.
Data collection and refinement statistics
| MtbGyrA CTD | |
|---|---|
| Data collection | |
| Resolution (Å) | 50-1.65 |
| Wavelength (Å) | 1.1000 |
| Space group | P212121 |
| Unit cell dimensions (a, b, c) (Å) | 38.87, 82.84, 83.43 |
| Unit cell angles (α, β, γ) (°) | 90, 90, 90 |
| I/σ (last shell) | 27.1 (3.6)a |
| Rmerge (last shell) (%)b | 7.4 (5.6) |
| Completeness (last shell) (%) | 100 (100) |
| Redundancy | 7.1 (7.0) |
| Unique reflectionsc | 33,301 |
| Refinement | |
| Resolution (Å) | 41.72-1.65 |
| No. of reflections | 33,225 |
| Rwork (%) (last shell)d | 18.76 (25.13) |
| Rfree (%) (last shell)e | 22.21 (28.18) |
| Structure and stereochemistry | |
| No. of atoms | 2733 |
| Protein | 2309 |
| Water | 303 |
| Acetate | 1 |
| Calcium | 1 |
| Glycerol | 1 |
| B-factor (Å2) | |
| Protein | 20.72 |
| Water | 29.02 |
| r.m.s.d.f bond lengths (Å) | 0.009 |
| r.m.s.d.f bond angles (°) | 1.182 |
| Ramachandran plot (%)g | |
| Favored region | 99.0 |
| Allowed region | 1.0 |
| Outliers | 0 |
a The values in parentheses indicate the highest resolution shell.
b Rmerge + hkliIi(hkl) I(hkl)/hkliIi(hkl), where Ii(hkl) is the intensity of an observation and I(hkl) is the mean value for its unique reflection. Summations cover all reflections.
c Nobs/Nunique.
d Rwork + Σhkl ‖Fobs| −k|Fcalc‖/Σhkl |Fobs|.
e Rfree was calculated same way as Rwork, but with the reflections excluded from refinement. The Rfree set was chosen using default parameters in PHENIX (32).
f r.m.s.d., root mean square deviation.
g Categories were defined by Molprobity (35).