6KKE

THRb mutation with a novel agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	106.732, 106.732, 57.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.602 - 2.577
R-factor	0.1857
Rwork	0.184
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ACM
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.610
High resolution limit [Å]	2.570	6.950	2.570
Rmerge	0.272	0.057	4.032
Rmeas	0.285	0.062	4.268
Rpim	0.084	0.022	1.382
Number of reflections	10873	623	528
<I/σ(I)>	7.5
Completeness [%]	99.9	99	99.6
Redundancy	11.3	8.4	9.3
CC(1/2)		0.996	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.2 M Ammonium citrate tribasic pH 7.0, 20% w/v Polyethylene glycol 3,350