9J0K

An agonist(compound 14e)of Thyroid Hormone Receptor B

This is a non-PDB format compatible entry.

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)	1.000
Spacegroup name	P 43 2 2
Unit cell lengths	82.552, 82.552, 211.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.019 - 2.698
Rwork	0.224
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.775
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.750
High resolution limit [Å]	2.698	7.320	2.700
Rmerge	0.110	0.083	1.332
Rmeas	0.115	0.088	1.385
Rpim	0.034	0.028	0.375
Number of reflections	21049	1205	1024
<I/σ(I)>	6.7
Completeness [%]	100.0	99.9	100
Redundancy	12.7	10.4	13.5
CC(1/2)	0.993	0.996	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.3 M ammonium sulfate, 0.1 M MES monohydrate pH 6.7 and 13% v/v 1,4-Dioxane