6A5Z

Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 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	2017-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9778
Spacegroup name	P 21 21 21
Unit cell lengths	89.530, 96.130, 114.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.550 - 2.950
R-factor	0.2245
Rwork	0.221
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.526
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.530	89.530	3.130
High resolution limit [Å]	2.950	8.850	2.950
Rmerge	0.182	0.118	0.575
Rmeas	0.214	0.143	0.671
Rpim	0.110	0.078	0.338
Total number of observations	73288	2721	12127
Number of reflections	20868	852	3340
<I/σ(I)>	5.4	11.3	2
Completeness [%]	98.0	97	98.8
Redundancy	3.5	3.2	3.6
CC(1/2)	0.955	0.936	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.2 M Ammonium iodide, 20% w/v Polyethylene glycol 3,350