5IRV
Human cytochrome P450 17A1 bound to inhibitor VT-464
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 | 2015-05-22 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.954, 153.499, 169.035 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.441 - 3.098 |
R-factor | 0.1978 |
Rwork | 0.195 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3swz |
RMSD bond length | 0.004 |
RMSD bond angle | 0.810 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.441 | 3.270 |
High resolution limit [Å] | 3.098 | 3.100 |
Rmeas | 0.163 | |
Rpim | 0.087 | |
Total number of observations | 142288 | |
Number of reflections | 43069 | |
<I/σ(I)> | 8.4 | 0.8 |
Completeness [%] | 98.5 | 96.5 |
Redundancy | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 100 mM sodium cacodylate trihydrate, pH 6.5, 200 mM ammonium sulfate, 30% w/v PEG8000 |