9H66

Steroidal Selective Modulators of FXR with Therapeutic Potential

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	69.580, 101.214, 104.809
Unit cell angles	90.00, 90.11, 90.00

Refinement procedure

Resolution	57.920 - 2.600
R-factor	0.262
Rwork	0.259
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4QE6
RMSD bond length	0.009
RMSD bond angle	1.237
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.920	2.693
High resolution limit [Å]	2.600	2.600
Rmerge	0.137	2.978
Rmeas	0.150
Number of reflections	44957	4461
<I/σ(I)>	8.83
Completeness [%]	100.0
Redundancy	6.4
CC(1/2)	0.902	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	295	0.1M sodium phosphate dibasic, 0.2M lithium sulphate pH4.2, 20% PEG2000 MME