Table 2.
Data processing and refinement statistics.
| Nb9-BtuF | |
|---|---|
| Data collection | |
| Wavelength (Å) | 0.99984 |
| Resolution range (Å) | 19.92–2.653 (2.748–2.653) |
| Space group | P 21 21 21 |
| Unit cell dimensions | |
| a, b, c (Å) | 83.8 141 216.7 |
| α, β, γ (°) | 90 90 90 |
| Total reflections | 508253 (49591)/[432073 (5531)] |
| Unique reflections | 75414 (7453)/[63917 (957)] |
| Multiplicity | 6.7 (6.7)/[6.8 (5.8)] |
| Completeness (%) | 99.63 (99.95)/[85.08 (12.94)] |
| Mean I/sigma(I) | 14.96 (1.47)/[17.14 (4.18)] |
| Wilson B-factor (Å2) | 61.48/[47.57] |
| R merge (%) | 11.5 (152.6)/[9.8 (47.0)] |
| R meas (%) | 12.5 (165.5)/[10.6 (51.5)] |
| CC ½ (%) | 99.9 (61.8)/[99.9 (90.7)] |
| Refinement | |
| Reflections used in refinement | 63907 (957) |
| Reflections used for R-free | 3239 (50) |
| R work (%) | 22.7 (38.2) |
| R free (5% of data) (%) | 26.2 (37.4) |
| No of non-hydrogen atoms | 17355 |
| Macromolecules | 17058 |
| Ligands | 30 |
| Water | 264 |
| Protein residues | 2226 |
| RMS bonds (Å) | 0.003 |
| RMS angles (°) | 0.56 |
| Ramachandran favored (%) | 95.05 |
| Ramachandran allowed (%) | 4.41 |
| Ramachandran outliers (%) | 0.54 |
| Rotamer outliers (%) | 1.04 |
| Clashscore | 5.94 |
| Average B-factor (Å2) | 102 |
| Macromolecules | 103 |
| Ligands | 91.0 |
| Solvent | 47.0 |
| Number of TLS groups | 18 |
Highest-resolution shell values are shown in parentheses and numbers in brackets are after ellipsoidal truncation and anisotropic correction. The correlation coefficient is abbreviated CC49.