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 |