6ITM

Crystal structure of FXR in complex with agonist XJ034

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97894
Spacegroup name	P 21 21 2
Unit cell lengths	101.484, 130.192, 37.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.278 - 2.500
R-factor	0.1943
Rwork	0.192
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4QE6
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.060	0.028	0.830
Rmeas	0.064	0.030	0.883
Rpim	0.021	0.010	0.297
Total number of observations	159545
Number of reflections	18007	1953	1741
<I/σ(I)>	10.8
Completeness [%]	99.8	99.8	99.8
Redundancy	8.9	7.9	8.8
CC(1/2)		0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.2M Ammonium acetate, 0.1M Bis-Tris pH 6.5, 25% w/v Polyethylene glycol 3350