3Q65

Human Aldose Reductase in Complex with NADP+ 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	2007-05-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	83.934, 86.046, 105.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.520 - 2.090
R-factor	0.2089
Rwork	0.206
R-free	0.26030
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.384
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.111	0.109	0.399
Number of reflections	45182
<I/σ(I)>	5.7
Completeness [%]	99.3	99.5	98.2
Redundancy	6.2	6.3	5.1

Crystallization Conditions

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