5HA7

Human Aldose Reductase in Complex with NADP+ and WY14643 in Space Group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	83.306, 85.917, 104.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.180 - 1.650
R-factor	0.1693
Rwork	0.168
R-free	0.19530
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3q65
RMSD bond length	0.014
RMSD bond angle	1.692
Data scaling software	Aimless (0.5.14)
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.180	1.654
High resolution limit [Å]	1.649	1.649
Rmerge	0.058	0.452
Rpim	0.026	0.252
Total number of observations	511462	49095
Number of reflections	85620
<I/σ(I)>	14.5	2.3
Completeness [%]	92.5	61.6
Redundancy	5.6	3.5
CC(1/2)	0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	2.04 M Ammonium Sulfate, 0.1M HEPES pH 7.5, 7% polyethylene glycol 400