7WMG

A novel chemical derivative(52) of THRB agonist

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	2020-11-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	107.571, 107.571, 57.897
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.110 - 2.930
R-factor	0.2439
Rwork	0.241
R-free	0.29840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kkb
RMSD bond length	0.002
RMSD bond angle	1.185
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.980
High resolution limit [Å]	2.930	7.940	2.930
Rmerge	0.082	0.054	1.142
Rmeas	0.086	0.057	1.188
Rpim	0.027	0.019	0.324
Total number of observations	92179
Number of reflections	7765	456	376
<I/σ(I)>	7.6
Completeness [%]	100.0	99.6	100
Redundancy	11.9	9	13.2
CC(1/2)		0.998	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium formate pH 7.0 and 20% w/v polyethylene glycol 3,350.