8B66

Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)

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	2020-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	47.374, 66.881, 49.361
Unit cell angles	90.00, 91.94, 90.00

Refinement procedure

Resolution	39.700 - 0.950
R-factor	0.1054
Rwork	0.105
R-free	0.11540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4prr
RMSD bond length	0.006
RMSD bond angle	1.068
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]	49.300	1.010
High resolution limit [Å]	0.950	0.950
Number of reflections	187062	26689
<I/σ(I)>	18.9	6.84
Completeness [%]	96.9	85.6
Redundancy	5.7	4.8
CC(1/2)	0.997	0.970

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-conditions: 120 mM di-ammonium hydrogen citrate pH 5.0, 25% PEG 6000, saturated with inhibitor