3V8D
Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-09-22 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 |
Unit cell lengths | 55.618, 74.220, 87.933 |
Unit cell angles | 66.33, 75.53, 69.62 |
Refinement procedure
Resolution | 50.000 - 1.900 |
R-factor | 0.186 |
Rwork | 0.185 |
R-free | 0.22500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dax |
RMSD bond length | 0.014 |
RMSD bond angle | 1.407 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.074 | 0.035 | 0.848 |
Number of reflections | 92430 | ||
<I/σ(I)> | 9.6 | ||
Completeness [%] | 97.6 | 99.1 | 96.4 |
Redundancy | 3.8 | 3.9 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.6 | 291 | 30% PEG-400, 0.2M lithium sulfate, 0.1M trisodium citrate, pH 5.6, temperature 291K |