3COT
Crystal structure of human liver delta(4)-3-ketosteroid 5beta-reductase (akr1d1) in complex with progesterone and nadp. Resolution: 2.03 A.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-01-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.008 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.743, 109.434, 128.583 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.040 - 2.030 |
| R-factor | 0.194 |
| Rwork | 0.194 |
| R-free | 0.23400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3bur |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.100 |
| 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 | 2.150 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.131 | 0.580 |
| Number of reflections | 44101 | |
| <I/σ(I)> | 12.2 | 2 |
| Completeness [%] | 97.6 | 96.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | isopropanol 10%,peg 4000, tris-HCl 100 mM pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
