7WMH

A novel chemical derivative(56) 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	106.408, 106.408, 57.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.670 - 1.970
R-factor	0.235
Rwork	0.234
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kkb
RMSD bond length	0.010
RMSD bond angle	1.493
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	2.000
High resolution limit [Å]	1.970	5.350	1.970
Rmerge	0.050	0.049	0.669
Rmeas	0.053	0.052	0.698
Rpim	0.015	0.016	0.195
Total number of observations	303834
Number of reflections	23869	1342	1160
<I/σ(I)>	10.2
Completeness [%]	99.9	99.9	98.9
Redundancy	12.7	11.5	12.5
CC(1/2)		0.998	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M MgSO4 and 5% PEG 8000