5LIW

Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK319

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-03
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 31
Unit cell lengths	79.585, 79.585, 49.854
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.088 - 1.750
R-factor	0.1794
Rwork	0.178
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zua
RMSD bond length	0.011
RMSD bond angle	1.410
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.750	1.750
Number of reflections	33155
<I/σ(I)>	19.03	3.32
Completeness [%]	92.4	81.1
Redundancy	2.6	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	30% PEG 6000, 100 mM sodium cacodylate