6KKB

A novel agonist of THRb

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	2017-04-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	105.666, 105.666, 56.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.293 - 1.700
R-factor	0.1647
Rwork	0.163
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xzx
RMSD bond length	0.027
RMSD bond angle	2.334
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.072	0.062	0.730
Rmeas	0.074	0.063	0.744
Rpim	0.015	0.013	0.142
Number of reflections	42543	2367	2034
<I/σ(I)>	8.6
Completeness [%]	98.8	99.9	96.9
Redundancy	25.9	24.2	26.5
CC(1/2)		0.999	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Sodium citrate tribasic dihydrate, 20%(w/v) Polyethylene glycol 3,350