Experiment: 2M4H

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 20 mM HEPES, 1 mM sodium azide	90% H2O/10% D2O	300	7.0	ambient	283
2	3D HNCACB	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 20 mM HEPES, 1 mM sodium azide	90% H2O/10% D2O	300	7.0	ambient	283
3	3D CBCA(CO)NH	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 20 mM HEPES, 1 mM sodium azide	90% H2O/10% D2O	300	7.0	ambient	283
4	3D HNCO	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 20 mM HEPES, 1 mM sodium azide	90% H2O/10% D2O	300	7.0	ambient	283
5	3D HBHA(CBCACO)NH	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 20 mM HEPES, 1 mM sodium azide	90% H2O/10% D2O	300	7.0	ambient	283
6	3D 1H-15N NOESY	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 20 mM HEPES, 1 mM sodium azide	90% H2O/10% D2O	300	7.0	ambient	283
7	3D HCCH-TOCSY	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 1 mM sodium azide, 20 mM HEPES	100% D2O	300	7.0	ambient	283
8	3D 1H-13C NOESY	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 1 mM sodium azide, 20 mM HEPES	100% D2O	300	7.0	ambient	283
9	2D 1H-13C HSQC aromatic	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 1 mM sodium azide, 20 mM HEPES	100% D2O	300	7.0	ambient	283
10	2D 1H-13C HSQC aliphatic	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 1 mM sodium azide, 20 mM HEPES	100% D2O	300	7.0	ambient	283
11	2D 1H-15N HSQC	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 1 mM sodium azide, 20 mM HEPES, 15 mg/mL Pf1 phage	90% H2O/10% D2O	300	7.0	Ambient	280
12	3D HN(CA)CO	100-200 uM [U-99% 13C; U-99% 15N] FCV VPg 7-76, 300 mM sodium chloride, 20 mM HEPES, 1 mM sodium azide	90% H2O/10% D2O	300	7.0	ambient	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		TALOS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
2	structure solution	ARIA		Linge, O'Donoghue and Nilges
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	data analysis	NMRView		Johnson, One Moon Scientific
5	chemical shift assignment	MARS		Zweckstetter et al., 2004
6	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.