3CAV
Crystal structure of 5beta-reductase (AKR1D1) in complex with NADP+ and 5beta-pregnan-3,20-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-07-10 |
Detector | RIGAKU RAXIS IIC |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.650, 111.270, 130.890 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.720 - 1.900 |
Rwork | 0.207 |
R-free | 0.23600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.200 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.720 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.071 | 0.291 |
Number of reflections | 55806 | 4389 |
<I/σ(I)> | 23.24 | 5.8 |
Completeness [%] | 94.3 | 99.6 |
Redundancy | 4.5 | 4.34 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | PEG-4000 20%, 0.1M NaCaco, 0.2M NaCitrate, 0.5M (NH4)2SO4, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |