4H7C
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 1-{4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl}-2-pyrrolidinone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-23 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.200, 64.190, 95.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.340 - 1.970 |
| R-factor | 0.16492 |
| Rwork | 0.163 |
| R-free | 0.20150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fgb |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.957 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.340 | 2.080 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.092 | 0.350 |
| Number of reflections | 25694 | |
| <I/σ(I)> | 4.5 | |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 5.2 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 289 | 20% PEG3350, 0.2 M sodium acetate, VAPOR DIFFUSION, temperature 289K |
