6A60

Crystal structure of human FXR/RXR-LBD heterodimer bound to GW4064 and 9cRA 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	2017-11-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 43 21 2
Unit cell lengths	102.849, 102.849, 109.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.950 - 3.050
R-factor	0.2282
Rwork	0.225
R-free	0.28830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.732
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]	102.850	102.850	3.260
High resolution limit [Å]	3.050	8.630	3.050
Rmerge	0.071	0.028	1.015
Rmeas	0.074	0.029	1.052
Rpim	0.020	0.009	0.274
Total number of observations	160717	6768	29500
Number of reflections	11678	599	2054
<I/σ(I)>	19.4	61.3	3
Completeness [%]	99.8	99.9	99.7
Redundancy	13.8	11.3	14.4
CC(1/2)	0.999	0.999	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	277	0.1 M Sodium acetate trihydrate, 12% PEG3350