9IX5

An agonist(compound 15n) 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	2021-03-21
Detector	STFC Large Pixel Detector
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	107.577, 107.577, 57.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 2.650
R-factor	0.231
Rwork	0.229
R-free	0.27660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.817
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.640	7.160	2.640
Rmerge	0.034	0.019	0.828
Rmeas	0.036	0.020	0.863
Rpim	0.010	0.006	0.240
Number of reflections	10344	595	497
<I/σ(I)>	12.1
Completeness [%]	100.0	99.8	100
Redundancy	12.4	10.7	12.7
CC(1/2)	1.000	1.000	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.35 M Sodium citrate tribasic dihydrate, 22%(w/v) Polyethylene glycol 3,350