3WLE
Crystal structure of (R)-carbonyl reductase from Candida Parapsilosis in complex with NAD
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.641, 106.105, 145.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.164 |
| R-factor | 0.183 |
| Rwork | 0.181 |
| R-free | 0.21600 |
| Structure solution method | SAD |
| Starting model (for MR) | 2xaa |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.400 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.230 |
| High resolution limit [Å] | 2.164 | 2.164 |
| Rmerge | 0.092 | 0.380 |
| Number of reflections | 70570 | |
| <I/σ(I)> | 20.7 | 5.3 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 4.8 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 0.1M sodium malonate, 12%(w/v) PEG3350, 2%(w/v) PEG10000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
