4DBU
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(trifluoromethyl)phenyl)amino)benzoic acid
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 | 47.268, 49.136, 84.725 |
| Unit cell angles | 71.90, 81.58, 70.26 |
Refinement procedure
| Resolution | 44.505 - 2.528 |
| R-factor | 0.231 |
| Rwork | 0.228 |
| R-free | 0.29390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s2a |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.631 |
| 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 | 2.620 |
| High resolution limit [Å] | 2.528 | 5.450 | 2.528 |
| Rmerge | 0.093 | 0.051 | 0.315 |
| Number of reflections | 22331 | ||
| <I/σ(I)> | 6.7 | ||
| Completeness [%] | 98.6 | 99.4 | 97.9 |
| Redundancy | 2.2 | 2.2 | 2.1 |
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 |
