9VBQ

Crystal structure of FXR in complex with agonist XJ02862-S2

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	2023-12-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	C 2 2 21
Unit cell lengths	37.307, 147.686, 114.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.733 - 2.303
R-factor	0.2151
Rwork	0.214
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.388
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.385
High resolution limit [Å]	2.300	2.303
Rmerge		0.427
Rpim		0.034
Number of reflections	14330	1293
<I/σ(I)>	24
Completeness [%]	100.0
Redundancy	7.2
CC(1/2)	0.998	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	3.5M sodium formate