7WLX

A novel chemical derivative(53) 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	105.898, 105.898, 57.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.400 - 2.390
R-factor	0.223
Rwork	0.221
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kkb
RMSD bond length	0.006
RMSD bond angle	1.394
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	2.430
High resolution limit [Å]	2.390	6.480	2.390
Rmerge	0.041	0.035	0.477
Rmeas	0.043	0.037	0.498
Rpim	0.013	0.011	0.140
Total number of observations	167276
Number of reflections	13381	766	643
<I/σ(I)>	14.1
Completeness [%]	100.0	99.9	99.7
Redundancy	12.5	10.4	12.3
CC(1/2)		0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2% v/v tacsimate pH 5.0, 0.1 M sodium citrate tribasic dihydrate pH 5.6 and 16% w/v polyethylene glycol 3,350.