6WW0
Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog
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 | 2015-02-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979531 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.722, 151.182, 169.944 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.680 - 2.010 |
R-factor | 0.1871 |
Rwork | 0.185 |
R-free | 0.21840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5irq |
RMSD bond length | 0.014 |
RMSD bond angle | 1.347 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.680 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rpim | 0.066 | 0.717 |
Number of reflections | 146679 | 20040 |
<I/σ(I)> | 8.5 | 1.5 |
Completeness [%] | 98.8 | 93.5 |
Redundancy | 10.3 | 9.5 |
CC(1/2) | 0.994 | 0.486 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293.15 | 175 mM Tris HCl (pH = 8.5), 30% PEG 3350, 300 mM LiSO4, 3% glycerol |