3UZY
Crystal structure of 5beta-reductase (AKR1D1) E120H mutant in complex with NADP+ and 5beta-dihydrotestosterone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.015, 110.224, 129.497 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.966 - 1.832 |
R-factor | 0.1749 |
Rwork | 0.173 |
R-free | 0.21810 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3uzw |
RMSD bond length | 0.007 |
RMSD bond angle | 1.117 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | PHENIX (1.5_2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.900 |
High resolution limit [Å] | 1.830 | 3.940 | 1.830 |
Rmerge | 0.087 | 0.052 | 0.405 |
Number of reflections | 58578 | ||
<I/σ(I)> | 10.6 | ||
Completeness [%] | 92.0 | 83.7 | 95.7 |
Redundancy | 5 | 5.4 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1 M Tris-HCl, 14-20% polyethylene glycol 4000, 10% isopropanol, pH 7.5, vapor diffusion, hanging drop, temperature 277K |