TABLE 1.
Data collection and refinement statistics
| Construct | CYP2B35 | CYP237 |
|---|---|---|
| Ligand | 4-CPI | 4-CPI |
| Crystal space group | P1 | I41 |
| Crystal unit cell parameters (Å) | ||
| A | 98.0 | 144.77 |
| B | 106.1 | 144.77 |
| C | 106.1 | 104.47 |
| α (°) | 64.6 | 90 |
| β (°) | 82.5 | 90 |
| γ (°) | 69.9 | 90 |
| Data collection statistics (values for highest resolution shell are shown in parentheses) | ||
| Beam line | SSRL 7-1 | SSRL 11-1 |
| Wavelength (Å) | 0.98 | 0.97 |
| Resolution range (Å) | 40–2.4 (2.46–2.4) | 102.6–3.4 (3.48–3.4) |
| Completeness (%) | 94.9 (81.5) | 97.8 (91.9) |
| Redundancy | 6.7 (6.3) | 3.9 (4.1) |
| Rmerge | 0.23 (0.9) | 0.11 (0.48) |
| I/σ | 6.8 (2.0) | 6.2 (1.6) |
| No. of observations | 1,072,927 | 93,065 |
| No. of unique reflections | 16,1098 | 23,617 |
| Refinement statistics (values for highest resolution shell are shown in parentheses) | ||
| R-factor (%) | 21 (29) | 21 (34) |
| Rfree (%) | 28 (35) | 29 (36) |
| RMS deviations | ||
| Bond lengths (Å) | 0.01 | 0.01 |
| Bond angles (°) | 1.7 | 1.8 |
| Average B factor (Å2) | 44.8 | 86.27 |
| Ramachandran plot | ||
| Favored (%) | 96 | 79 |
| Outliers (%) | 0.3 | 0.7 |
| Number of atoms | ||
| Proteina | 21,898 (47.9) | 3593 (89.9) |
| Hemea | 258 (32.2) | 43 (60.2) |
| Solventa | 659 (39.4) | 16 (55.5) |
| Ligandsa | ||
| 4-CPI | 144 (54.0) | 36 (102.1) |
| Sucrose | 23 (53.5) | — |
| Glycerol | 24 (61.9) | — |
| CYMAL-5 | 18 (62.7) | — |
Rmerge, 
, where Ihkl is the intensity of a measurement of the reflection with indices h, k and l and <Ihkl> is the mean intensity of redundant measurements of that reflection; SSRL, Stanford Synchrotron Radiation Lightsource.
a
Average B-factors (Å2) are in parentheses.