4XZL

Crystal structure of human AKR1B10 complexed with NADP+ and JF0049

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-22
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 31
Unit cell lengths	79.129, 79.129, 50.146
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.546 - 1.700
R-factor	0.2101
Rwork	0.208
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zua
RMSD bond length	0.004
RMSD bond angle	1.021
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge		0.257
Number of reflections	36413
<I/σ(I)>	29.2	3.63
Completeness [%]	94.2	76.2
Redundancy	4.7	2.4

Crystallization Conditions

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