6A5X

FXR-LBD with HNC180 and SRC1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9778
Spacegroup name	F 2 3
Unit cell lengths	160.350, 160.350, 160.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.1991
Rwork	0.197
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.614
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.170	80.170	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.098	0.037	0.823
Rmeas	0.103	0.039	0.866
Rpim	0.032	0.013	0.267
Total number of observations	109361	2584	13592
Number of reflections	10655	285	1303
<I/σ(I)>	17.2	46.6	3.3
Completeness [%]	100.0	99.7	100
Redundancy	10.3	9.1	10.4
CC(1/2)	0.999	0.998	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	293	2.0 M Ammonium sulfate