3C3U
Crystal structure of AKR1C1 in complex with NADP and 3,5-dichlorosalicylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-12-13 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54179 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.364, 84.236, 49.183 |
| Unit cell angles | 90.00, 91.26, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.800 |
| R-factor | 0.17672 |
| Rwork | 0.174 |
| R-free | 0.21761 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mrq |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.564 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.050 | 0.230 |
| Number of reflections | 26329 | |
| <I/σ(I)> | 11.5 | 2.5 |
| Completeness [%] | 96.3 | 87.6 |
| Redundancy | 2.99 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 0.1M MES, 25% Polyglycol monomethylether 550, 0.01M Zinc sulphate, pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
