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