4QX4

Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 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	2013-12-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	49.430, 66.932, 47.411
Unit cell angles	90.00, 91.92, 90.00

Refinement procedure

Resolution	17.841 - 1.259
R-factor	0.1335
Rwork	0.133
R-free	0.15310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.006
RMSD bond angle	1.218
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	1.280
High resolution limit [Å]	1.260	1.260
Number of reflections	79172
<I/σ(I)>	21.6	3.9
Completeness [%]	95.0	90.4
Redundancy	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	50 mM di-Ammoniumhydrogen citrate pH 5.0 PEG6000= 5 % (m/V) DTT= 5.15 g/L NADP+= 0.66 g/L and Human Aldose Reductase= 15 mg/ml. Afterwards the crystals were soaked into Tris 100 mM 25% (m/V) PEG6000 pH 8.0 saturated with the inhibitor. The well solution for crystallization was 120mM di-Ammonium hydrogen citrate with 20% PEG6000, VAPOR DIFFUSION, HANGING DROP, temperature 291K