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 |