4PR4

Human Aldose Reductase complexed with Schl7802 at 1.06 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	49.365, 66.534, 47.317
Unit cell angles	90.00, 92.22, 90.00

Refinement procedure

Resolution	20.482 - 1.060
R-factor	0.1381
Rwork	0.137
R-free	0.15250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.006
RMSD bond angle	1.258
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.080
High resolution limit [Å]	1.060	1.060
Number of reflections	129820
<I/σ(I)>	24.4	2.51
Completeness [%]	93.7	88.5
Redundancy	2.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	di-Ammoniumhydrogen citrate, 5 % m/V PEG6000, DTT= 5.15 g/L, NADP+= 0.66 g/L protein 15 mg/ml. Afterwards soaked into MES buffer, MES 50 mM, 25% m/V PEG6000, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K