6CIZ
Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 nitrile
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 | 89.623, 153.351, 168.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.338 - 2.601 |
R-factor | 0.1878 |
Rwork | 0.185 |
R-free | 0.24300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3swz |
RMSD bond length | 0.003 |
RMSD bond angle | 0.605 |
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] | 39.310 | 2.740 |
High resolution limit [Å] | 2.600 | 2.600 |
Rpim | 0.062 | 0.530 |
Number of reflections | 71754 | 10016 |
<I/σ(I)> | 10.8 | 1.7 |
Completeness [%] | 99.3 | 96.2 |
Redundancy | 6.6 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 0.175 M Tris, pH 8.5 containing 35% PEG 3350, 3% glycerol, and 0.250-0.275 M lithium sulfate |