Experiment: 2MEY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	IPAP-15N-HSQC	1 mM [U-13C; U-15N] Blo t 5-36, 50 mM Potassium Phosphate-37, 100 mM Sodium Chloride-38, 2 mM EDTA-39, 0.001 % Sodium Azide-40, 14 mg/mL Pf1 phage-41, 1 mM [U-13C; U-15N] Blo t 5-42, 50 mM Potassium Phosphate-43, 100 mM Sodium Chloride-44, 2 mM EDTA-45, 0.001 % Sodium Azide-46	90% H2O/10% D2O		7.5		295
2	IPAP-J-HNCO	1 mM [U-13C; U-15N] Blo t 5-36, 50 mM Potassium Phosphate-37, 100 mM Sodium Chloride-38, 2 mM EDTA-39, 0.001 % Sodium Azide-40, 14 mg/mL Pf1 phage-41, 1 mM [U-13C; U-15N] Blo t 5-42, 50 mM Potassium Phosphate-43, 100 mM Sodium Chloride-44, 2 mM EDTA-45, 0.001 % Sodium Azide-46	90% H2O/10% D2O		7.5		295
3	IPAP-15N-HSQC	1 mM [U-15N] Blo t 5-24, 50 mM Potassium Phosphate-25, 100 mM Sodium Chloride-26, 2 mM EDTA-27, 0.001 % Sodium Azide-28, 4 % C12E5/n-hexanol-29, 1 mM [U-15N] Blo t 5-30, 50 mM Potassium Phosphate-31, 100 mM Sodium Chloride-32, 2 mM EDTA-33, 0.001 % Sodium Azide-34, 6 % Polyacrylamide Gel-35	90% H2O/10% D2O		7.5		295
4	IPAP-15N-HSQC	1 mM [U-13C; U-15N] Blo t 5-1, 50 mM Potassium Phosphate-2, 100 mM Sodium Chloride-3, 2 mM EDTA-4, 0.001 % Sodium Azide-5, 14 mg/mL Pf1 phage-6, 1 mM [U-13C; U-15N] Blo t 5-7, 50 mM Potassium Phosphate-8, 100 mM Sodium Chloride-9, 2 mM EDTA-10, 0.001 % Sodium Azide-11	90% H2O/10% D2O		7.5		295
5	IPAP-15N_HSQC	1 mM [U-13C; U-15N] Blo t 5-1, 50 mM Potassium Phosphate-2, 100 mM Sodium Chloride-3, 2 mM EDTA-4, 0.001 % Sodium Azide-5, 14 mg/mL Pf1 phage-6, 1 mM [U-13C; U-15N] Blo t 5-7, 50 mM Potassium Phosphate-8, 100 mM Sodium Chloride-9, 2 mM EDTA-10, 0.001 % Sodium Azide-11	90% H2O/10% D2O		7.5		295
6	IPAP-J-HNCO	1 mM [U-13C; U-15N] Blo t 5-1, 50 mM Potassium Phosphate-2, 100 mM Sodium Chloride-3, 2 mM EDTA-4, 0.001 % Sodium Azide-5, 14 mg/mL Pf1 phage-6, 1 mM [U-13C; U-15N] Blo t 5-7, 50 mM Potassium Phosphate-8, 100 mM Sodium Chloride-9, 2 mM EDTA-10, 0.001 % Sodium Azide-11	90% H2O/10% D2O		7.5		295

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

NMR Refinement
Method	Details	Software
simulated annealing	Explicit water refinement	TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	400
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	nmr data acquisition	TopSpin	3.0	Bruker
2	processing	TopSpin	3.0	Bruker
3	nmr data analysis	Sparky	3.112	UCSF
4	structure solution	Sparky	3.112	UCSF
5	nmr data analysis	Sparky	3.112	Guntert, Mumenthaler and Wuthrich
6	structure solution	Sparky	3.112	Guntert, Mumenthaler and Wuthrich
7	nmr data analysis	Sparky	3.112	UCSF
8	structure solution	Sparky	3.112	UCSF
9	nmr data analysis	Sparky	3.112	Guntert, Mumenthaler and Wuthrich
10	structure solution	Sparky	3.112	Guntert, Mumenthaler and Wuthrich
11	refinement	X-PLOR NIH	2.34	Schwieters, Kuszewski, Tjandra and Clore
12	geometry optimization	PALES		M. Zweckstetter and A. Bax

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.