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 |
