9H65

Steroidal Selective Modulators of FXR with Therapeutic Potential

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9655
Spacegroup name	I 2 2 2
Unit cell lengths	94.057, 104.806, 155.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.030 - 3.100
R-factor	0.2321
Rwork	0.227
R-free	0.32330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.250
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.030	3.211
High resolution limit [Å]	3.100	3.100
Rmerge	0.182
Rmeas	0.199
Rpim	0.078
Number of reflections	91962	8842
<I/σ(I)>	8.64
Completeness [%]	99.8
Redundancy	6.5
CC(1/2)	0.998	0.190

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.1M HEPES, 0.1M magnesium chloride hexahydrate, 20% PEG 6000, 10% ethylene glycol