4RPQ

Human Aldose Reductase complexed with a ligand with an IDD structure at 1.20 A (1)

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	2014-05-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	49.554, 66.796, 47.191
Unit cell angles	90.00, 93.08, 90.00

Refinement procedure

Resolution	16.965 - 1.200
R-factor	0.1432
Rwork	0.142
R-free	0.16450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.005
RMSD bond angle	1.222
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1779))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.220
High resolution limit [Å]	1.200	1.200
Number of reflections	92652
<I/σ(I)>	24.068
Completeness [%]	96.8	94.2
Redundancy	2.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	Crystallization solution: 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 saturated with the inhibitor., VAPOR DIFFUSION, HANGING DROP, temperature 291K