3PDJ
Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide 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] | 100 |
Detector technology | CCD |
Collection date | 2006-01-24 |
Detector | ADSCQ315 |
Wavelength(s) | 1.0 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 107.044, 107.044, 132.918 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 92.848 - 2.300 |
R-factor | 0.2122 |
Rwork | 0.211 |
R-free | 0.24120 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.386 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.5) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 92.848 | 92.848 | 2.420 |
High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
Rmerge | 0.063 | 0.030 | 0.486 |
Total number of observations | 12973 | 61866 | |
Number of reflections | 39634 | ||
<I/σ(I)> | 23.3 | 20 | 1.5 |
Completeness [%] | 99.9 | 96.6 | 100 |
Redundancy | 10.5 | 9.7 | 10.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.4 | 289 | 19% PEG 3350, 0.1 M MES 6.4, vapor diffusion, temperature 289K |