3UA5
Crystal Structure of P450 2B6 (Y226H/K262R) in complex with two molecules of Amlodipine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-23 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.000, 78.300, 247.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 82.450 - 2.800 |
| R-factor | 0.24481 |
| Rwork | 0.242 |
| R-free | 0.29414 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ibd |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.430 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 247.340 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.131 | 0.603 |
| Number of reflections | 25912 | |
| <I/σ(I)> | 4.7 | 1.3 |
| Completeness [%] | 90.7 | 3.2 |
| Redundancy | 4.3 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 0.2 M sodium acetate trihydrate, 0.1M TRIS Hcl pH 8.5 and 30% w/v PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
