2IPG
Crystal structure of 17alpha-hydroxysteroid dehydrogenase mutant K31A in complex with NADP+ and epi-testosterone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-08-06 |
Detector | RIGAKU RAXIS IIC |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.030, 53.340, 85.120 |
Unit cell angles | 90.00, 93.46, 90.00 |
Refinement procedure
Resolution | 19.550 - 1.900 |
R-factor | 0.182 |
Rwork | 0.182 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ipf |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.560 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.117 | 0.191 |
Number of reflections | 43065 | |
<I/σ(I)> | 7.12 | 4.93 |
Completeness [%] | 94.7 | 92.1 |
Redundancy | 3.9 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | PEG-4000 24%, 0.1M MES, O.1M Li2SO4, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | PEG-4000 24%, 0.1M MES, O.1M Li2SO4, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |