7WMN

A novel chemical derivative(89) 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	106.234, 106.234, 56.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.550 - 2.570
R-factor	0.2175
Rwork	0.215
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kkb
RMSD bond length	0.008
RMSD bond angle	1.457
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	2.610
High resolution limit [Å]	2.570	6.970	2.570
Rmerge	0.096	0.071	1.482
Rmeas	0.101	0.075	1.551
Rpim	0.030	0.024	0.453
Total number of observations	132453
Number of reflections	10838	624	532
<I/σ(I)>	7.6
Completeness [%]	100.0	99.8	100
Redundancy	12.2	9.9	11.6
CC(1/2)		0.996	0.609

Crystallization Conditions

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