7WMJ

A novel chemical derivative(71) of THRB agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
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	105.742, 105.742, 56.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.720 - 2.810
R-factor	0.2292
Rwork	0.227
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kkb
RMSD bond length	0.004
RMSD bond angle	1.216
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	2.860
High resolution limit [Å]	2.810	7.620	2.810
Rmerge	0.129	0.067	1.347
Rmeas	0.135	0.071	1.417
Rpim	0.039	0.023	0.433
Total number of observations	99739
Number of reflections	8285	479	417
<I/σ(I)>	5
Completeness [%]	99.9	99	100
Redundancy	12	10.3	9.9
CC(1/2)		0.985	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% v/v ethylene glycol.