6CIR
Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime
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 | PIXEL |
Collection date | 2014-02-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 91.904, 151.874, 168.188 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.314 - 2.648 |
R-factor | 0.1897 |
Rwork | 0.187 |
R-free | 0.24050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3swz |
RMSD bond length | 0.002 |
RMSD bond angle | 0.572 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.314 | 2.790 |
High resolution limit [Å] | 2.648 | 2.650 |
Rpim | 0.061 | 0.552 |
Number of reflections | 68518 | 9510 |
<I/σ(I)> | 13.1 | 1.6 |
Completeness [%] | 99.0 | 95.4 |
Redundancy | 6.7 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.175 M Tris, pH 8.5 containing 30% PEG 3350, 3% glycerol, and 0.250-0.275 M lithium sulfate |