Table 3.
X-ray diffraction data and refinement statistics for SbCPR2
| Crystal and statistics | SbCPR2b apo |
SbCPR2b (ambient NADP+ complex) |
SbCPR2b (oxidized NADP+ complex) |
|---|---|---|---|
| PDB ID: 7SUZ | PDB ID: 7SUX | PDB ID: 7SV0 | |
| Data collection | |||
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 47.143, 68.894, 154.265 | 47.127, 69.653, 153.271 | 46.947, 69.158, 150.949 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 38.91–2.501 (2.591–2.501) | 34.78–2.36 (2.444–2.36) | 44.83–2.7 (2.797–2.7) |
| Rmerge | 0.09279 (1.029) | 0.1129 (1.768) | 0.123 (1.537) |
| Wavelength (Å) | 1.000 | 1.000 | 1.000 |
| Unique reflections | 18,037 (1754) | 21,324 (1939) | 14,106 (1372) |
| Completeness (%) | 99.78 (98.76) | 99.08 (92.07) | 99.82 (99.85) |
| <I>/σI | 13.17 (2.21) | 13.58 (0.88) | 10.18 (0.96) |
| CC1/2 | 0.997 (0.729) | 0.997 (0.409) | 0.994 (0.841) |
| Redundancy | 7.1 (7.1) | 6.9 (5.2) | 5.5 (5.6) |
| Refinement | |||
| Rwork/Rfree | 0.2098/0.2499 (0.4020/0.4639) | 0.2321/0.2651 (0.3552/0.3573) | 0.2232/0.2659 (0.3084/0.3480) |
| Number of atoms | |||
| Protein and ligand | 3026 | 3019 | 3026 |
| Water | 84 | 40 | 17 |
| B-factors (Å2) | |||
| All atoms | 63.86 | 75.64 | 86.31 |
| Solvent | 64.69 | 76.08 | 86.53 |
| RMSD | |||
| Bonds (Å) | 0.012 | 0.012 | 0.013 |
| Angles (º) | 1.18 | 1.38 | 1.30 |
| Ramachandran plot | |||
| % Favored | 93.25 | 95.31 | 94.29 |
| % Outliers | 0.52 | 0 | 0 |
| Clashscore | 15.67 | 19.28 | 28.7 |
| TLS groups | 3 | 3 | 3 |
Abbreviation: TLS, translation/libration/screw.