8FH9

Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-007

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	40.179, 46.888, 47.296
Unit cell angles	75.48, 67.37, 76.63

Refinement procedure

Resolution	36.688 - 1.700
Rwork	0.150
R-free	0.18180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.977
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]	36.688	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.035	0.187
Rmeas	0.050	0.265
Rpim	0.035	0.187
Number of reflections	30424	1727
<I/σ(I)>	14.4
Completeness [%]	90.7
Redundancy	3.8	3.8
CC(1/2)	0.999	0.967

Crystallization Conditions

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