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 |
