TABLE 1.
Data collection and refinement statistics.
| Cytochrome P450 | 2B4 | 2B6 |
| Ligand | Amlodipine | |
| Crystal Space group | P3121 | P 212121 |
| Crystal unit cell parameters | ||
| a | 92.9 Å | 58.0 Å |
| b | 92.9 Å | 78.3 Å |
| c | 152.7 Å | 247.3 Å |
| α = β | 90 ° | 90 ° |
| γ | 120 ° | 90 ° |
| Molecules per asymmetric unit | 1 | 2 |
| Data Collection statistics a | ||
| Beamline | SSRL 11-1 | SSRL 7-1 |
| Wavelength (Å) | 0.98 | 0.98 |
| Resolution range (Å) | 38.93 - 2.25 | 82.45 - 2.80 |
| Completeness (%) | 96.4 (65.0) | 90.4 (82.5) |
| Redundancy | 6.2 (3.3) | 4.3 (3.2) |
| Rmerge(%) | 4.3 (49.8) | 13.1 (60.3) |
| I/σ | 13.6 (1.5) | 4.7 (1.3) |
| No. of unique reflections | 36,346 | 25,912 |
| Refinement statistics | ||
| R-factor | 19.1 % | 24.2 % |
| R-free | 25.1 % | 29.4 % |
| RMS deviations | ||
| Bond lengths (Å) | 0.023 | 0.012 |
| Bond angles (°) | 2.085 | 1.430 |
| No. of atoms. Average B-values Å2 are in brackets | ||
| Protein | 3694 [48.3] | 7379 [50.8] |
| Heme | 43 [33.4] | 86 [38.2] |
| Proximal Amlodipine Distal Amlodipine |
28 [47.06] 28 [80.2] |
28 [48.9] 28 [67] |
| Waters | 203 [51.2] | 78 [36.34] |
| Detergent | 34 [86.3] | 0 |
| Ramachandran Plot | ||
| Preferred (%) | 96.7 | 94.7 |
| Allowed (%) | 3.3 | 5.3 |
a
Parenthesis indicate highest resolution shell