3ME6
Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug clopidogrel
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-07 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 3 |
| Unit cell lengths | 234.490, 234.490, 57.320 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 76.750 - 3.100 |
| R-factor | 0.181 |
| Rwork | 0.178 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1suo |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.936 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.755 | 3.180 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.130 | 0.432 |
| Number of reflections | 62529 | |
| <I/σ(I)> | 4.7 | 3.5 |
| Completeness [%] | 97.7 | 98.6 |
| Redundancy | 4 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 291 | 20% (w/v) PEG 8000, 0.2 M NaCl and 0.1 M phosphate-citrate, pH 4.2, vapor diffusion, sitting drop, temperature 291K |
