7WML

A novel chemical derivative(85) 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	2021-05-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	107.810, 107.810, 57.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.260 - 2.670
R-factor	0.2205
Rwork	0.219
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kkb
RMSD bond length	0.010
RMSD bond angle	1.517
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	2.710
High resolution limit [Å]	2.660	7.210	2.660
Rmerge	0.064	0.038	1.941
Rmeas	0.067	0.040	2.031
Rpim	0.020	0.012	0.589
Total number of observations	127983
Number of reflections	10251	586	500
<I/σ(I)>	6.3
Completeness [%]	100.0	100	100
Redundancy	12.5	10.5	12.5
CC(1/2)		0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MgSO4 and 12% PEG 6000.