3QI8
Evolved variant of cytochrome P450 (BM3, CYP102A1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-08-05 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 82.350, 83.770, 143.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.384 - 3.200 |
| R-factor | 0.2115 |
| Rwork | 0.208 |
| R-free | 0.27430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jpz |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.409 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.400 | 45.400 | 3.270 |
| High resolution limit [Å] | 3.100 | 9.800 | 3.100 |
| Rmerge | 0.139 | ||
| Number of reflections | 17710 | ||
| <I/σ(I)> | 10.8 | ||
| Completeness [%] | 96.1 | 95.9 | 94 |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | sodium citrate, PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
