7D42

Structural basis of tropifexor as a potent and selective agonist for farnesoid X receptor

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	2019-05-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	F 2 3
Unit cell lengths	158.539, 158.539, 158.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.766 - 2.697
R-factor	0.2241
Rwork	0.219
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dct
RMSD bond length	0.005
RMSD bond angle	0.894
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.792
High resolution limit [Å]	2.697	2.697
Rmerge	0.147	2.672
Rmeas	0.149
Number of reflections	17348	890
<I/σ(I)>	18.92	2.41
Completeness [%]	97.7
Redundancy	37
CC(1/2)	0.998	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100mM Sodium acetate pH 4.7, 2.3-2.6M Sodium formate