4RF2

Crystal structure of NADP+ bound ketoreductase from Lactobacillus kefir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-09-13
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 4 21 2
Unit cell lengths	164.130, 164.130, 85.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.772 - 2.089
R-factor	0.2193
Rwork	0.218
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nxq
RMSD bond length	0.002
RMSD bond angle	0.682
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (dev_1555)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.800	75.800	2.140
High resolution limit [Å]	2.089	9.340	2.089
Rmerge	0.171	0.068	0.793
Number of reflections	68781	906	4405
<I/σ(I)>	14.57	33.89	4.56
Completeness [%]	99.0	98.8	87.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	64 mM ammonium acetate, 0.1 M Bis-Tris, pH 5.5, 10% PEG10000, VAPOR DIFFUSION, HANGING DROP, temperature 298K