4PRR

Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFURAN-2-YL)PHENYL]PROPANOIC ACID)at 1.01 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	49.305, 66.863, 47.214
Unit cell angles	90.00, 92.54, 90.00

Refinement procedure

Resolution	18.776 - 1.010
R-factor	0.1443
Rwork	0.144
R-free	0.15500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.006
RMSD bond angle	1.253
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.030
High resolution limit [Å]	1.010	1.010
Number of reflections	148147
<I/σ(I)>	16.85	2.04
Completeness [%]	92.6	87.2
Redundancy	2.1	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		di-Ammoniumhydrogen citrate pH 5.0, PEG6000= 5 % (m/V), DTT= 5.15 g/L, ADP= 0,66 g/L, protein 15 mg/ml. Soaking conditions: Tris buffer, Tris 100 mM 25 %(m/V) PEG6000 pH 8.0 saturated with the inhibitor, VAPOR DIFFUSION, HANGING DROP