3WLF
Crystal structure of (R)-carbonyl reductase from Candida Parapsilosis in complex with (R)-1-phenyl-1,2-ethanediol
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 | 2012-11-08 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 93.493, 103.722, 141.941 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.300 |
Rwork | 0.206 |
R-free | 0.25030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wle |
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 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.092 | 0.380 |
Number of reflections | 61940 | |
<I/σ(I)> | 30.1 | 6.6 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 7.2 | 6.8 |
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 |