5Y1J

Crystal structure of human FXR in complex with a functional drug ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	293.15
Detector technology	PIXEL
Collection date	2016-12-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	34.668, 162.046, 115.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.1958
Rwork	0.194
R-free	0.23780
Structure solution method	SAD
RMSD bond length	0.025
RMSD bond angle	3.248
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.097	0.068	0.413
Rmeas	0.101	0.072	0.429
Rpim	0.028	0.021	0.116
Number of reflections	22538
<I/σ(I)>	7.1
Completeness [%]	100.0	100	100
Redundancy	13.2	12	13.7
CC(1/2)		0.993	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1M MgSO4, 25% w/v polyethylene glycol 8000