1Q4X

Crystal Structure of Human Thyroid Hormone Receptor beta LBD in complex with specific agonist GC-24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.127
Spacegroup name	P 65 2 2
Unit cell lengths	56.570, 56.570, 390.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.470 - 2.800
R-factor	0.228
Rwork	0.216
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Human Thyroid Hormone Receptor beta in complex with agonist GC-1; the crystal structure was solved in our lab but not deposited at the PDB
RMSD bond length	0.011
RMSD bond angle	21.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.470	2.980
High resolution limit [Å]	2.800	2.800
Rmerge	0.069	0.161 *
Total number of observations	113019 *
Number of reflections	9368
<I/σ(I)>	15.8
Completeness [%]	93.0	81.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.9	4 *	PEG 3350, sodium acetate, glucose, cymal-2, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10.5 (mg/l)
2	1	reservoir	sodium acetate	0.1 (M)
3	1	reservoir	PEG3350	10 (%)
4	1	reservoir	ammonium sulfate	0.15 (M)