6HL1

Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide and CDCA

Replaces:  4QE6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-30
Detector	RAYONIX MX-225
Wavelength(s)	0.98004
Spacegroup name	C 1 2 1
Unit cell lengths	84.444, 33.815, 83.040
Unit cell angles	90.00, 101.47, 90.00

Refinement procedure

Resolution	34.236 - 1.599
R-factor	0.2
Rwork	0.198
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4QE6
RMSD bond length	0.007
RMSD bond angle	0.775
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3259: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.236	1.700
High resolution limit [Å]	1.599	1.599
Rmeas	0.049	0.846
Number of reflections	29422	3739
<I/σ(I)>	24.06	1.8
Completeness [%]	95.4	75.4
Redundancy	6.74	4.58
CC(1/2)	0.999	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	50 mM Ca(CH3COO)2, 10 mM DTT, 25-30% PEG 3350, 100 mM Tris