8AE9

Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	47.374, 66.587, 49.563
Unit cell angles	90.00, 91.92, 90.00

Refinement procedure

Resolution	38.590 - 0.950
R-factor	0.1116
Rwork	0.111
R-free	0.12430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4prr
RMSD bond length	0.006
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	1.010
High resolution limit [Å]	0.950	0.950
Number of reflections	185765	26189
<I/σ(I)>	18.3	3.4
Completeness [%]	95.7
Redundancy	6.3
CC(1/2)	0.999	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	50 mM Di-Ammoniumhydrogen citrate pH 5: 15 mg/mL hAR, 5.2 mg/mL DTT, 0.7 mg/mL NADP+, 5% (w/v) PEG 6000 Reservoir: 120 mM Di-Ammoniumhydrogen citrate pH 5, 20% (w/v) PEG 6000