4O4P
Structure of P450 BM3 A82F F87V in complex with S-omeprazol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.420, 132.880, 147.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.000 - 1.830 |
| R-factor | 0.18786 |
| Rwork | 0.186 |
| R-free | 0.22140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4key |
| RMSD bond length | 0.025 |
| RMSD bond angle | 1.935 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.000 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.619 | |
| Number of reflections | 102990 | |
| <I/σ(I)> | 2.5 | |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6.6 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 200mM MgCl2, 20% PEG 3500, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
