7C7F

Crystal structures of AKR1C3 binary complex with NADP+

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	2019-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	39.918, 52.140, 76.885
Unit cell angles	77.24, 86.36, 77.73

Refinement procedure

Resolution	46.250 - 1.700
R-factor	0.2256
Rwork	0.223
R-free	0.26760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r43
RMSD bond length	0.007
RMSD bond angle	1.185
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]	46.250	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.068	0.617
Rmeas	0.082	0.735
Number of reflections	62319	6230
<I/σ(I)>	10.37
Completeness [%]	95.8
Redundancy	3.5
CC(1/2)	0.995	0.754

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