3CAS
Crystal structure of 5beta-reductase (AKR1D1) in complex with NADP+ and 4-androstenedione
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-06-11 |
| Detector | RIGAKU RAXIS IIC |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.410, 110.870, 130.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.630 - 2.000 |
| Rwork | 0.208 |
| R-free | 0.23800 |
| 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 (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.630 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.075 | 0.240 |
| Number of reflections | 48139 | 5727 |
| <I/σ(I)> | 21.26 | 5.1 |
| Completeness [%] | 95.8 | 84.8 |
| Redundancy | 8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.7 | 277 | PEG-4000 21%, 0.1M Tris, MPD 5% CaCl2 0.05M, pH 7.7, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
