7C7G

Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2j

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	40.121, 52.314, 76.683
Unit cell angles	77.25, 86.16, 77.64

Refinement procedure

Resolution	46.300 - 1.860
R-factor	0.2214
Rwork	0.219
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7f
RMSD bond length	0.008
RMSD bond angle	1.187
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	1.920
High resolution limit [Å]	1.860	1.860
Rmerge	0.077	0.806
Rmeas	0.092	0.958
Number of reflections	47898	4670
<I/σ(I)>	8.54
Completeness [%]	96.7
Redundancy	3.4
CC(1/2)	0.980	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25-30% (w/v) polyethylene glycol 3350 (PEG3350), 200 mM sodium acetate and 100 mM cacodylate, pH 6.6