1IEI

CRYSTAL STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE INHIBITOR ZENARESTAT.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6B
Synchrotron site	Photon Factory
Beamline	BL-6B
Temperature [K]	100
Detector technology	DIFFRACTOMETER
Detector	WEISSENBERG
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	40.400, 47.970, 47.660
Unit cell angles	76.20, 76.70, 67.50

Refinement procedure

Resolution	8.000 * - 2.500
R-factor	0.178 *
Rwork	0.178
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.039
RMSD bond angle	4.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (98.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.060	0.091
Number of reflections	10355 *
<I/σ(I)>	17.7
Completeness [%]	94.6	83.7
Redundancy	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	PEG6000, sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	drop	citrate	50 (mM)	pH5.0
3	1	drop	2-mercaptoethanol	7 (mM)
4	1	drop	zenarestat	1 (mM)
5	1	reservoir	PEG6000	20-22.5 (%(w/v))
6	1	reservoir	citrate	50 (mM)	pH5.0