3SN5
Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.160, 137.630, 160.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.750 |
| R-factor | 0.1845 |
| Rwork | 0.182 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dax |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.8.0) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.820 | |
| High resolution limit [Å] | 2.750 | 12.300 | 2.750 |
| Rmerge | 0.098 | 0.047 | 0.990 |
| Number of reflections | 33172 | 417 | 2435 |
| <I/σ(I)> | 14.24 | 32.3 | 2.4 |
| Completeness [%] | 99.8 | 90.8 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 18% PEG550 MME, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
