TABLE 1.
Crystallographic data for Rv0813 crystals
| Parameter | Value
|
|
|---|---|---|
| SeMet labeled | Native | |
| Data collection | ||
| X-ray wavelength (Å) | 0.97910 | 0.97895 |
| Cell dimensions (Å) | a = b = 65.92 | A = b = 65.84 |
| c = 240.38 | C = 239.71 | |
| Space group | I4122 | I4122 |
| Resolution rangea | 46.61-2.70 (2.85-2.70) | 43.44-1.70 (1.74-1.70) |
| No. of unique reflections | 7,723 | 29,663 |
| Rsyma,b | 0.055 (0.197) | 0.070 (0.316) |
| Ranoma | 0.062 (0.164) | |
| Multiplicitya | 6.8 (6.7) | 6.60 (6.4) |
| <I/σ>a | 25.7 (10.3) | 19.6 (5.2) |
| Completeness (%)a | 99.9 (99.9) | 100.0 (100.0) |
| Phasing statistics | ||
| Figure of merit (SOLVE) | 0.26 (2.96 Å) | |
| Z score (SOLVE) | 7.05 (2 Se) | |
| Figure of merit (RESOLVE) | 0.54 (2.70 Å) | |
| Refinement | ||
| Unique reflections (total/test) | 29,635 (1,503) | |
| Rfactorc | 0.181 | |
| Rfreec | 0.223 | |
| No. of protein atoms | 1,497 | |
| No. of solvent molecules | 355 | |
| Average B value (Å2) | 20.17 | |
| Bond length (Å) | 0.014 | |
| Bond angle (degrees) | 1.533 | |
a
Values in parentheses apply to the high-resolution shell.
b
.
c
. Rfactor and Rfree were calculated from the working and test reflection sets, respectively.