1PWL

Crystal structure of human Aldose Reductase complexed with NADP and Minalrestat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-30
Detector	CUSTOM-MADE
Wavelength(s)	0.9000
Spacegroup name	P 1
Unit cell lengths	40.019, 47.128, 47.367
Unit cell angles	75.71, 67.48, 76.75

Refinement procedure

Resolution	10.000 - 1.100
R-factor	0.0996
Rwork	0.099
R-free	0.12400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ALDOSE REDUCTASE HOLOENZYME
RMSD bond length	0.013 *
RMSD bond angle	1.750 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.100	1.100
Rmerge	0.041	0.092
Number of reflections	115145
<I/σ(I)>	25.6	11.75
Completeness [%]	92.6	81.5
Redundancy	3.63	3.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	PEG 6000, ammonium citrate, pH 5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG6000	15 (%(w/v))
2	1	drop	ammonium citrate	50 (mM)	pH5.
3	1	reservoir	PEG6000	20 (%)
4	1	reservoir	ammonium citrate	120 (mM)