4WGH

Crystal structure of aldo/keto reductase from Klebsiella pneumoniae in complex with NADP and acetate at 1.8 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 62
Unit cell lengths	99.483, 99.483, 55.181
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.1466
Rwork	0.145
R-free	0.18540
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.654
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.048	0.030	0.620
Rmeas	0.056	0.035	0.723
Rpim	0.028	0.018	0.369
Total number of observations	218509
Number of reflections	56317
<I/σ(I)>	10.2		1.43
Completeness [%]	99.1	97.4	97.3
Redundancy	3.9	3.8	3.7
CC(1/2)		0.998	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	289	0.45 ul of 13 mg/ml protein in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide, 0.5 mM TCEP and 30mM NADP were mixed with 0.45 ul of 2.8 M Sodium Acetate pH 6.2 and equilibrated against 1.5 M NaCl solution in 96 Well 3 drop Crystallization Plate (Swissci).