4DBW
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 2'-desmethyl-indomethacin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 47.346, 49.089, 83.445 |
| Unit cell angles | 74.30, 87.04, 69.95 |
Refinement procedure
| Resolution | 35.057 - 1.802 |
| R-factor | 0.1811 |
| Rwork | 0.178 |
| R-free | 0.23460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s2a |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.910 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.5_2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
| Rmerge | 0.050 | 0.028 | 0.282 |
| Number of reflections | 60585 | ||
| <I/σ(I)> | 11.2 | ||
| Completeness [%] | 96.7 | 98.8 | 89.8 |
| Redundancy | 2.9 | 2.9 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 15% PEG8000, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
