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 |