3D3E
Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Benzamide Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 77.2 |
| Detector technology | CCD |
| Collection date | 2005-10-11 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.700, 152.846, 73.708 |
| Unit cell angles | 90.00, 92.11, 90.00 |
Refinement procedure
| Resolution | 66.370 - 2.600 |
| R-factor | 0.23 |
| Rwork | 0.227 |
| R-free | 0.28300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1xu9 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.213 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.249 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.045 | 0.380 |
| Number of reflections | 38140 | |
| <I/σ(I)> | 18.4 | 3.4 |
| Completeness [%] | 99.2 | 99.1 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.4 | 289 | 19% PEG 3350, 0.1 M MES 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
