Experiment: 7DMD

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-15N] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
2	2D 1H-13C HSQC	0.5 mM [U-13C] Aha1N	100% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
3	2D 1H-15N IPAP-HSQC	0.5 mM [U-15N] Aha1N	37% virus/53% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
4	3D HNCO	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
5	3D HN(CA)CO	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
6	3D HNCA	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
7	3D CBCA(CO)NH	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
8	3D HNCACB	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
9	3D HBHA(CO)NH	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
10	3D H(CCO)NH	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
11	3D C(CO)NH	0.5 mM [U-15N;U-13C] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
12	3D HCCH-TOCSY	0.5 mM [U-13C] Aha1N	100% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
13	3D 1H-15N NOESY	0.5 mM [U-15N] Aha1N	90% H2O/10% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600
14	3D 1H-13C NOESY	0.5 mM [U-13C] Aha1N	100% D2O	150 mM	7.5	1 atm	298	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	CARA		Keller and Wuthrich
4	peak picking	CARA		Keller and Wuthrich

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.