6A5Y

Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC143 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	2017-01-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 41 21 2
Unit cell lengths	83.380, 83.380, 161.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.100 - 2.100
R-factor	0.1997
Rwork	0.198
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.799
Data scaling software	Aimless (0.5.29)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.380	83.380	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.085	0.036	0.884
Rmeas	0.089	0.038	0.919
Rpim	0.024	0.012	0.247
Total number of observations	448159	5284	37472
Number of reflections	34177	559	2771
<I/σ(I)>	18.9	42.5	3.4
Completeness [%]	100.0	100	100
Redundancy	13.1	9.5	13.5
CC(1/2)	0.999	0.998	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	293	0.2M Ammonium sulfate , 0.1M tri-sodium citrate,25%PEG 4000