4FAL
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-20 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54182 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.687, 64.703, 96.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.650 - 2.000 |
| R-factor | 0.18361 |
| Rwork | 0.182 |
| R-free | 0.22129 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fgb |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.915 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.650 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 24949 | |
| Completeness [%] | 97.9 | 95.2 |
| Redundancy | 3.5 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 25 % (w/v) PEG1500, 0.1M PCTP buffer, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
