Experiment: 6GMS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
2	3D 1H-15N NOESY	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
3	3D 1H-13C NOESY	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
4	2D 1H-15N HSQC	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
5	2D 1H-13C HSQC	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
6	3D CBCA(CO)NH	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
7	3D HNCO	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
8	3D HNCACB	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
9	3D HCCH-TOCSY	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
10	3D HNHA	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
11	3D H(CCO)NH	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
13	3D C(CO)NH	0.9 mM [U-13C; U-15N] PpdD, 50 mM sodium phosphate, 50 mM sodium chloride, 12 % D2O	90% H2O/10% D2O	0.15 M	7	1 atm	298	Varian INOVA 600
12	2D 1H-15N HSQC IPAP	0.9 mM [U-15N] PpdD, 25 mM sodium phosphate, 50 mM sodium chloride, 12 % D20, 10 g/L Pf1-phages	90% H2O/10% D2O	0.1 M	7.5	1 atm	298	Varian INOVA 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing		CNS

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
5	collection	VNMR		Varian
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
1	data analysis	CcpNmr Analysis		CCPN
7	data analysis	TALOS		Cornilescu, Delaglio and Bax
4	structure calculation	ARIA		Linge, O'Donoghue and Nilges
8	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.