3BHM
Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-03-24 |
Detector | ADSC QUANTUM 210 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.158, 55.943, 95.274 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.220 - 1.800 |
R-factor | 0.172 |
Rwork | 0.171 |
R-free | 0.20600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1wma |
RMSD bond length | 0.012 |
RMSD bond angle | 1.346 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.720 |
High resolution limit [Å] | 1.660 | 3.580 | 1.660 |
Rmerge | 0.049 | 0.025 | 0.568 |
Number of reflections | 34423 | ||
<I/σ(I)> | 10.9 | ||
Completeness [%] | 97.1 | 97.3 | 81.8 |
Redundancy | 5.7 | 5.9 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | vapor diffusion, hanging drop, temperature 298K, pH7.5, VAPOR DIFFUSION, HANGING DROP |