9LQ3

Crystal structure of Linafexor-FXR complex

This is a non-PDB format compatible entry.

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	2020-12-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	63.478, 67.455, 58.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.230 - 2.800
R-factor	0.2699
Rwork	0.267
R-free	0.29290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.610
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	30.000	2.690
High resolution limit [Å]	2.640	7.140	2.640
Rmerge	0.067	0.044	0.925
Rmeas	0.071	0.047	0.981
Rpim	0.021	0.014	0.314
Number of reflections	7697	442	353
<I/σ(I)>	8.3
Completeness [%]	98.7	98.9	93.6
Redundancy	11.7	10.6	8.9
CC(1/2)	1.000	0.999	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.2 M Sodium malonate pH 7.0, 20% Polyethylene glycol 3,350