4I91
Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-Pinene.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 77.059, 77.059, 201.847 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.000 |
R-factor | 0.18262 |
Rwork | 0.181 |
R-free | 0.21001 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ibd |
RMSD bond length | 0.010 |
RMSD bond angle | 1.303 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.520 | 2.080 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.071 | 0.497 |
Number of reflections | 49798 | |
<I/σ(I)> | 9.2 | 1.5 |
Completeness [%] | 99.6 | 97.2 |
Redundancy | 6.9 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.1 M HEPES sodium pH 7.5 and 1.4 M sodium citrate tribasic dihydrate, VAPOR DIFFUSION, SITTING DROP, temperature 291K |