3BUR
Crystal structure of Delta(4)-3-ketosteroid 5-beta-reductase in complex with NADP and TESTOSTERONE. RESOLUTION: 1.62 A.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.819, 109.985, 128.915 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.620 |
| Rwork | 0.228 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j96 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.023 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.680 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.103 | 0.360 |
| Number of reflections | 86037 | |
| <I/σ(I)> | 20.3 | 2.7 |
| Completeness [%] | 96.0 | 90 |
| Redundancy | 4.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 10-20% WT/VOL PEG 4000; 1O% ISOPROPANOL; 100 MM TRIS PH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
