6GSE

Solution structure of the capsid domain from the activity-regulated cytoskeleton-associated protein, Arc

SOLUTION NMR - SOLUTION SCATTERING

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Agilent DD2 800
2	3D HNCA	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Bruker AVANCE III 750
3	3D HN(CO)CA	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Bruker AVANCE III 750
4	3D HNCO	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Bruker AVANCE III 750
5	3D HN(CA)CO	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Bruker AVANCE III 750
6	3D CBCA(CO)NH	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Bruker AVANCE III 750
7	3D HNCACB	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Bruker AVANCE III 750
8	3D 1H-15N TOCSY	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Agilent DD2 800
9	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Agilent DD2 800
10	3D 1H-15N NOESY	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Agilent DD2 800
11	3D 1H-13C NOESY	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Agilent DD2 800
12	3D 1H-13C TOCSY aromatic	1 mM [U-13C; U-15N] Arc	90% H2O/10% D2O	50 mM	7.4	1 bar	298	Agilent DD2 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
2	Bruker	AVANCE III	750
3	Agilent	DD2	800

NMR Refinement
Method	Details	Software
simulated annealing		Xplor-NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
2	refinement	Xplor-NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	CcpNmr Analysis		CCPN

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.