4RF3

Crystal Structure of ketoreductase from Lactobacillus kefir, mutant A94F

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	2013-12-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	66.150, 110.670, 67.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.780 - 1.694
R-factor	0.2112
Rwork	0.208
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nxq
RMSD bond length	0.007
RMSD bond angle	0.985
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]	67.610	67.610	1.740
High resolution limit [Å]	1.690	7.580	1.690
Rmerge	0.101	0.043	0.471
Number of reflections	46947	515	3288
<I/σ(I)>	9.54	25.02	2.27
Completeness [%]	84.0	71.1	81.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.6 M magnesium chloride, 0.1 M Bis-Tris, pH 5.5, 20% w/v PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 277K