3NTY
Crystal structure of AKR1C1 in complex with NADP and 5-Phenyl,3-chlorosalicylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-05-20 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54179 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.607, 84.052, 49.051 |
| Unit cell angles | 90.00, 91.41, 90.00 |
Refinement procedure
| Resolution | 28.620 - 1.870 |
| R-factor | 0.1884 |
| Rwork | 0.185 |
| R-free | 0.25310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3c3u |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.859 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.930 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.092 | 0.352 |
| Number of reflections | 22148 | |
| <I/σ(I)> | 7.5 | 1.7 |
| Completeness [%] | 89.9 | 81.1 |
| Redundancy | 3.37 | 3.23 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 0.1M MES, 20%v/v Polyethylene glycol monomethyl ether 550, 0.01M Zinc sulphate heptahydrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
