Table 2.
Data collection and model refinement statistics
| Data collection | Model refinement | ||
|---|---|---|---|
| Resolution range (Å) | 39.56–2.30 | Resolution range (Å) | 34.274–2.46 (2.50–2.46) |
| [2.51–2.46]a | |||
| (2.34–2.30)b | |||
| Space group | C 2 2 21 | Reflections | 70,652 (2804)b |
| Unit cell lengths (Å) Angles ° |
104.79 134.30 275.27 90 90 90 |
R-free reflections | 3400 (147)b |
| Wavelength (Å) | 0.97946 | R-work | 0.2092 (0.2512)b |
| Total reflections | 1,037,643 (7504)b | R-free | 0.2480 (0.3074)b |
| Unique reflections | 85,964 (4291)b | Heavy atoms | 15,215 |
| Multiplicity | 12.1 [12.3]a (9.7)b | Ramachandran favored (%)c | 96.89 |
| Completeness (%) | 99.6 [100]a (95.6)b | Ramachandran outliers (%)c | 0.00 |
| CC1/2 | 0.996 [0.599]a (0.202)b | Average B-factor (Å2) | 63.54 |
| Mean (I/SD) | 7.8 [1.6]a (0.8)b | Protein (Å2) | 64.18 |
| Wilson B-factor (Å2) | 44.80 | Ligands (Å2) | 46.43 |
| Waters (Å2) | 48.42 | ||
| Translation-libration-screw-rotation groups | 1/Chain | ||
Cytochrome P450 3A5 (CYP3A5) azamulin ternary complex Worldwide PDB code: 7SV2.
b
( ) Values for the highest resolution shell for data and model refinement.
a
[ ] Values for highest resolution data shell used for structure refinement.
c
Ramachandran results were analyzed using MolProbity in Phenix.