8FH7

Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	40.186, 46.957, 47.379
Unit cell angles	75.77, 67.47, 76.87

Refinement procedure

Resolution	36.733 - 1.450
Rwork	0.145
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.845
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.733	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.058	0.418
Rmeas	0.082	0.591
Rpim	0.058	0.418
Number of reflections	44438	2146
<I/σ(I)>	11.3
Completeness [%]	81.7
Redundancy	2	2
CC(1/2)	0.999	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	25%PEG 3,350, 100 mM Bis-Tris