4RF5

Crystal structure of ketoreductase from Lactobacillus kefir, E145S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9789
Spacegroup name	P 21 21 2
Unit cell lengths	66.140, 110.340, 69.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.560 - 1.596
R-factor	0.1654
Rwork	0.163
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nxq
RMSD bond length	0.006
RMSD bond angle	1.015
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (dev_1555)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.560	69.560	1.640
High resolution limit [Å]	1.596	7.140	1.596
Rmerge	0.083	0.045	0.519
Number of reflections	68089	878	4698
<I/σ(I)>	21.91	44.58	5.28
Completeness [%]	99.6	100	94.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.2 M magnesium chloride, 0.1 M Bis-Tris, pH 5.5, 13% w/v PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 277K