3CTM

Crystal Structure of a Carbonyl Reductase from Candida Parapsilosis with anti-Prelog Stereo-specificity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2007-04-01
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.5400
Spacegroup name	P 21 21 21
Unit cell lengths	104.728, 142.756, 151.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.660 - 2.690
R-factor	0.1846
Rwork	0.180
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h5q
RMSD bond length	0.008
RMSD bond angle	0.973
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (package)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.670	2.760
High resolution limit [Å]	2.690	2.690
Rmerge	0.142	0.142
Number of reflections	65214	65214
<I/σ(I)>	11.2
Completeness [%]	99.9
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	buffer: 18%(w/v) PEG2K MME, 8%(v/v) isopropanol, pH 8.5, droplet: 20mg/ml SCR, 20mM Tris-HCl, 150mM NaCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K