4YS1

Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 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	2014-05-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	49.312, 66.620, 47.309
Unit cell angles	90.00, 92.15, 90.00

Refinement procedure

Resolution	33.494 - 1.070
R-factor	0.1324
Rwork	0.132
R-free	0.14840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.005
RMSD bond angle	1.264
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1492))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.130
High resolution limit [Å]	1.070	1.070
Number of reflections	131957
<I/σ(I)>	13.97
Completeness [%]	97.6	93.6
Redundancy	3.84	3.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	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.