8BJL

Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)

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	PIXEL
Collection date	2022-03-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	47.073, 66.280, 49.342
Unit cell angles	90.00, 92.66, 90.00

Refinement procedure

Resolution	27.090 - 0.970
R-factor	0.1173
Rwork	0.117
R-free	0.12560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4prr
RMSD bond length	0.006
RMSD bond angle	0.977
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]	47.000	1.030
High resolution limit [Å]	0.970	0.970
Number of reflections	168299	23426
<I/σ(I)>	23.12	2.3
Completeness [%]	93.7	80.9
Redundancy	6.5	5.7
CC(1/2)	1.000	0.810

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 Soaking: 120 mM Di-Ammoniumhydrogen citrate pH 5, 25% PEG 6000, 50 mM Ligand