5IAW

Novel natural FXR modulator with a unique binding mode

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	293.15
Detector technology	CCD
Collection date	2012-05-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0050
Spacegroup name	P 1 2 1
Unit cell lengths	54.748, 34.951, 144.107
Unit cell angles	90.00, 90.74, 90.00

Refinement procedure

Resolution	36.338 - 2.580
R-factor	0.1972
Rwork	0.195
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.024
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.610
High resolution limit [Å]	2.580	6.430	2.580
Rmerge	0.079	0.035	0.278
Number of reflections	16539
<I/σ(I)>	10.2
Completeness [%]	97.5	99.4	96.4
Redundancy	4.4	4.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	0.2M sodium chloride, 0.1M HEPES pH 7.5, 25% w/v polyethylene glycol 3350