4ICC

Crystal structure of human AKR1B10 complexed with NADP+ and JF0064

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	79.345, 79.345, 50.174
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.566 - 1.752
R-factor	0.1632
Rwork	0.162
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zua
RMSD bond length	0.008
RMSD bond angle	1.305
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.067	0.047	0.326
Number of reflections	35357
<I/σ(I)>	17
Completeness [%]	99.0	99.6	94.4
Redundancy	4.5	5.3	2.6

Crystallization Conditions

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