5LIU

Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor IDD388

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-08
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 31
Unit cell lengths	79.393, 79.393, 50.093
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.987 - 1.750
R-factor	0.2102
Rwork	0.208
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zua
RMSD bond length	0.007
RMSD bond angle	1.147
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	35928
<I/σ(I)>	15.36	2.78
Completeness [%]	88.1	61.5
Redundancy	2.5	2.1

Crystallization Conditions

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