TABLE 1.
Data collection and refinement statistics
| Oxidized BigR | Reduced BigR | |
|---|---|---|
| Data statisticsa | ||
| Space group | P1 | P1 |
| Unit cell | a = 34.36 Å; b = 34.37 Å; c = 141.31 Å α = β = 90.01°; γ = 120.01° | a = 40.59 Å; b = 47.84 Å; c = 54.70 Å α = 90.03° β = 89.96°; γ = 105.34° |
| Wavelength (Å) | 0.9795 | 1.433 |
| Resolution range (Å) | 29.01–2.10 (2.22–2.10) | 39.10–2.50 (2.63–2.50) |
| No. of unique reflections | 30801 | 13185 |
| Multiplicity | 2.2 | 3.9 |
| Completeness (%) | 94.0 (92.4) | 93.8 (83.8) |
| <I/σ(I)> | 11.3 (2.8) | 13.2 (4.0) |
| Rmeas (%) | 6.7 (45.8) | 9.7 (43.7) |
| Refinement statistics | ||
| Resolution range (Å) | 18.59–2.10 | 20.86–2.50 |
| No. of reflections | 30782 | 13169 |
| Rwork/Rfree | 0.209/0.242 | 0.194/0.249 |
| r.m.s.d.b bond length (Å) | 0.010 | 0.010 |
| r.m.s.d.b bond angle (°) | 1.03 | 1.17 |
| Mean B-value protein (all atoms) (Å2) | 37.3 | 43.30 |
| Mean B-value solvent (Å2) | 41.3 | 44.86 |
| Protein atoms | 4603 | 2923 |
| Solvent atoms | 133 | 129 |
| Residues in Ramachandran plot regions (%) | ||
| Most favored | 94.25 | 99.18 |
| Allowed | 5.75 | 0.82 |
| Outliers | 0 | 0 |
a Numbers in parentheses are for the highest resolution shell.
b r.m.s.d., root mean square deviation.