3CMF
Crystal structure of human liver 5beta-reductase (AKR1D1) in complex with NADP and CORTISONE. Resolution 1.90 A.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-01-28 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.719, 109.199, 127.841 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.110 - 1.900 |
| R-factor | 0.195 |
| Rwork | 0.195 |
| R-free | 0.22300 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3bur |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.112 | 0.500 |
| Number of reflections | 51994 | |
| <I/σ(I)> | 2.5 | |
| Completeness [%] | 93.7 | 84.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 277 | Isopropanol, Peg 4000, Tris-HCl, pH 7.0, VAPOR DIFFUSION, temperature 277K |
