7WMO

A novel chemical derivative(92) 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	106.558, 106.558, 56.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.700 - 2.560
R-factor	0.2162
Rwork	0.215
R-free	0.24070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kkb
RMSD bond length	0.007
RMSD bond angle	1.380
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	2.600
High resolution limit [Å]	2.560	6.940	2.560
Rmerge	0.140	0.099	1.406
Rmeas	0.146	0.105	1.476
Rpim	0.042	0.032	0.444
Total number of observations	133984
Number of reflections	11022	639	537
<I/σ(I)>	5.8
Completeness [%]	100.0	100	100
Redundancy	12.2	10.4	10.6
CC(1/2)		0.991	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium malonate pH 6.0 and 20% w/v Polyethylene glycol 3,350