5Y44

A novel moderator XD4 for bile acid receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97736
Spacegroup name	C 2 2 21
Unit cell lengths	34.678, 161.490, 115.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.350
R-factor	0.2017
Rwork	0.198
R-free	0.27060
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	2.154
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.117	0.112	0.535
Rmeas	0.122	0.117	0.557
Rpim	0.035	0.035	0.154
Total number of observations	177666
Number of reflections	14080	794	676
<I/σ(I)>	6.4
Completeness [%]	100.0	100	100
Redundancy	12.6	11.4	13
CC(1/2)		0.993	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1M Magnesium sulfate, 25% w/v polyethylene glycol 8000