5LIX

Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK184

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-06
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 31
Unit cell lengths	79.565, 79.565, 50.061
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.104 - 1.950
R-factor	0.1973
Rwork	0.195
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zua
RMSD bond length	0.008
RMSD bond angle	1.263
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	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	24794
<I/σ(I)>	19.53	3.21
Completeness [%]	96.0	85.4
Redundancy	7.5	4.2

Crystallization Conditions

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