3Q67

Human Aldose Reductase C298S mutant in Complex with NADP+ in Space Group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	83.728, 86.178, 104.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.520 - 1.550
R-factor	0.1708
Rwork	0.170
R-free	0.18880
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.367
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]	90.000	90.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.085	0.053	0.482
Number of reflections	105836
<I/σ(I)>	11.3
Completeness [%]	96.6	98.4	92.5
Redundancy	5.3	5.3	5.2

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