6KNU

THRb mutation with a novel 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	2018-05-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	109.834, 109.834, 57.524
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.119 - 2.700
R-factor	0.1798
Rwork	0.177
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ACM
Data reduction software	HKL-2000
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.120	49.120	3.100
High resolution limit [Å]	2.700	7.600	2.700
Rmerge	0.137	0.070	1.201
Rmeas	0.143	0.074	1.256
Rpim	0.041	0.022	0.363
Total number of observations	170587	5922	24080
Number of reflections	9693	535	2028
<I/σ(I)>	15.2	30.1	2.9
Completeness [%]	95.1	99.7	99.9
Redundancy	12.6	11.1	11.9
CC(1/2)	0.996	0.995	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1M Sodium acetate trihydrate pH 4.6, 2.0M Sodium formate