7VUE

Structural insight of the molecular mechanism of cilofexor bound to FXR

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	2019-11-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97915
Spacegroup name	F 2 3
Unit cell lengths	156.756, 156.756, 156.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.252 - 2.601
R-factor	0.2208
Rwork	0.212
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dct
RMSD bond length	0.006
RMSD bond angle	1.127
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.252	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.092	0.832
Rmeas	0.099
Number of reflections	9929	978
<I/σ(I)>	9.2	1.97
Completeness [%]	99.9	100
Redundancy	8.2
CC(1/2)	0.996	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100mM sodium acetate pH 4.7, and 2.4-2.6M sodium formate