5Y49

A moderator XD22 binding to bile acid receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	293.15
Detector technology	CCD
Collection date	2016-12-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0050
Spacegroup name	P 1 2 1
Unit cell lengths	73.805, 34.853, 117.305
Unit cell angles	90.00, 98.21, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.2137
Rwork	0.212
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dct
RMSD bond length	0.016
RMSD bond angle	1.818
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.086	0.032	0.858
Rmeas	0.096	0.036	0.954
Rpim	0.041	0.016	0.409
Total number of observations	120070
Number of reflections	23701	1272	1168
<I/σ(I)>	7.9
Completeness [%]	99.8	98.7	100
Redundancy	5.1	4.8	5.1
CC(1/2)		0.998	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1M Magnesium sulfate, 12% w/v polyethylene glycol 8000