7TRB

CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	104.710, 119.260, 36.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.970 - 2.150
R-factor	0.216
Rwork	0.214
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rut
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	MOSFLM
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.690	2.370
High resolution limit [Å]	2.150	2.190
Rmerge	0.090	1.037
Number of reflections	17574	880
<I/σ(I)>	10.1	1.5
Completeness [%]	92.1	50.2
Redundancy	5.8	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	28.5% PEG2000MME 0.1M NaAc trihydrate 0.1M MES pH 6.5 10mM BME