7C7H

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

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	0.2196
Rwork	0.217
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7g
RMSD bond length	0.010
RMSD bond angle	1.291
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	0.108	0.866
Rmeas	0.129	1.029
Number of reflections	47872	4670
<I/σ(I)>	8.98
Completeness [%]	96.7
Redundancy	3.4
CC(1/2)	0.973	0.863

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