4NKC

Human Aldose Reductase complexed with Schl7764 at 1.12 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	49.245, 66.436, 47.162
Unit cell angles	90.00, 92.51, 90.00

Refinement procedure

Resolution	18.462 - 1.120
R-factor	0.1231
Rwork	0.122
R-free	0.14190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.007
RMSD bond angle	1.387
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	1.140
High resolution limit [Å]	1.120	1.120
Number of reflections	116660
<I/σ(I)>	18.9	2.4
Completeness [%]	99.9	99.2
Redundancy	2.9	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	di-Ammoniumhydrogen citrate, PEG6000= 5 % (m/V), DTT= 5,15 g/L, NADP+= 0,66 g/L Human Aldose Reductase= 15 mg/ml. Afterwards soaked into MES buffer, MES 50 mM 25% (m/V) PEG6000, saturated with the inhibitor, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K