Table 1.
X-ray data collection and refinement statistics of OxyR (NMB0173)
| Data collection details: | ||
| X-ray source | ESRF BM14 | |
| Data set | Peak | remote |
| Wavelength (Å) | 0.9785 | 0.9070 |
| Space group | P21 | |
| Unit cell (Å) | a = 49.81, b = 56.08, c = 81.25, β = 104.9° | |
| Resolution range (Å) | 30.0 - 2.40 (2.49 - 2.40) | |
| Unique reflections | 16661(1280) | 16617(1122) |
| Completenessa (%) | 96.8(76.1) | 95.1(65.4) |
| Redundancy | 6.9(4.6) | 3.9(2.8) |
| Average I(/σI) | 18.4(2.6) | 12.7(2.0) |
| Rmerge | 0.129(0.554) | 0.113(0.547) |
| Refinement statistics: | ||
| Resolution range (Å) | 30.0 - 2.40 (2.49 - 2.40) | |
| No. of reflections (working/test) | 32077/1617 | |
| R-factorb(Rwork/Rfree) | 0.218/0.294 | |
| No. of atoms (protein/water) | 3254/98 | |
| Rms bond length deviation (Å) | 0.009 | |
| Rms bond angle deviation (°) | 1.3 | |
| Mean B-factor (protein/water[Å2]) | 55.7/54.3 | |
| Ramachandran plot: | ||
| Most favoured regions (%) | 85.5 | |
| Allowed regions (%) | 15.5 | |
| Disallowed regions(%) | 0 |
a The data are essentially complete to 2.6 Å resolution.
b Rwork and Rfree are defined by R = Σhkl||Fobs|-|Fcalc||/Σhkl|Fobs|, where h,k,l are the indices of the reflections (used in refinement for Rwork; 5%, not used in refinement, for Rfree), Fobs and Fcalc are the structure factors, deduced from measured intensities and calculated from the model, respectively.