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 |
