3VM4
Cytochrome P450SP alpha (CYP152B1) in complex with (R)-ibuprophen
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-24 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 94.390, 94.390, 112.863 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.760 - 1.940 |
| R-factor | 0.1596 |
| Rwork | 0.158 |
| R-free | 0.18610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3awm |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.193 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 2.010 |
| High resolution limit [Å] | 1.940 | 4.170 | 1.940 |
| Rmerge | 0.048 | 0.032 | 0.297 |
| Number of reflections | 43560 | ||
| <I/σ(I)> | 19.6 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 10.4 | 9.3 | 10.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 50mM HEPES, 17.5% MPD, 25mM MES, 10% glycerol, 5mM (R)-ibuprophen, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
