3FCO
Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-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] | 100 |
| Detector technology | CCD |
| Collection date | 2005-11-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 109.185, 109.185, 135.869 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 94.490 - 2.650 |
| R-factor | 0.224 |
| Rwork | 0.222 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.035 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 94.557 | 94.490 | 2.790 |
| High resolution limit [Å] | 2.650 | 8.380 | 2.650 |
| Rmerge | 0.064 | 0.031 | 0.361 |
| Total number of observations | 4856 | 28606 | |
| Number of reflections | 27575 | ||
| <I/σ(I)> | 7.187 | 19.2 | 2 |
| Completeness [%] | 99.4 | 83.8 | 100 |
| Redundancy | 6.9 | 6 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 289 | 36% P400, 0.1 M Tris 8.5, vapor diffusion, temperature 289K |
