8BBS

Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	39.462, 51.413, 77.879
Unit cell angles	77.26, 86.74, 77.63

Refinement procedure

Resolution	45.930 - 1.400
R-factor	0.155
Rwork	0.155
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zq5
RMSD bond length	0.011
RMSD bond angle	1.743
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.930	45.930	1.480
High resolution limit [Å]	1.400	4.180	1.400
Rmerge	0.058	0.029	0.582
Rmeas	0.068	0.034	0.679
Total number of observations	383345
Number of reflections	107028	4050	17252
<I/σ(I)>	12.49	37.65	2.13
Completeness [%]	93.1	93.9	92.7
Redundancy	3.582	3.548	3.638
CC(1/2)	0.999	0.998	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD and 0.02 M each of DL-glutamic acid monohydrate, DL-alanine, glycine, DL-lysine monohydrochloride, and DL-serine; in 0.1 M bicine/Trizma base, pH 8.5