4OIV

Structural basis for small molecule NDB as a selective antagonist of FXR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 41 21 2
Unit cell lengths	84.625, 84.625, 172.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.380 - 1.700
R-factor	0.20783
Rwork	0.206
R-free	0.23946
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fli
RMSD bond length	0.027
RMSD bond angle	2.296
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.380	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	68951
Completeness [%]	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	277	16-26% polyethylene glycol 2000 MME, 0.2M NaCl, 0.1M MES, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K