5H5X

Crystal structure of NADH bound carbonyl reductase from Streptomyces coelicolor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-01-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 31
Unit cell lengths	187.787, 187.787, 80.858
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.496 - 2.300
R-factor	0.1825
Rwork	0.179
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.234
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.141	0.070	0.632
Number of reflections	118981
<I/σ(I)>	11.1
Completeness [%]	84.0	91.3	83.7
Redundancy	2.1	2.9	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	20% PEG 8000, 0.1 M cacodylate sodium pH 6.5, 0.2 M Mg(OAc)2