6KNV

THRb mutation with a novel agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	106.151, 106.151, 56.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.472 - 2.800
R-factor	0.1976
Rwork	0.194
R-free	0.26480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ACM
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.970	5.350	1.970
Rmerge	0.250	0.088
Rmeas	0.292	0.109
Rpim	0.162	0.062
Number of reflections	10613	1104	899
<I/σ(I)>	3.3
Completeness [%]	91.6	85.2	79.6
Redundancy	2.9	2.9	1.8
CC(1/2)		0.978	0.058

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2% v/v Tacsimate pH 5.0, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 16% w/v Polyethylene glycol 3,350