Experiment: 2KWX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N TROSY	0.70 mM [U-100% 13C; U-100% 15N; U-80% 2H] Influenza M2 V27A mutant-2	95% H2O/5% D2O	~0.1	7.5	ambient	30
2	3D TROSY HNCO	0.70 mM [U-100% 13C; U-100% 15N; U-80% 2H] Influenza M2 V27A mutant-2	95% H2O/5% D2O	~0.1	7.5	ambient	30
3	3D TROSY HNCA	0.70 mM [U-100% 13C; U-100% 15N; U-80% 2H] Influenza M2 V27A mutant-2	95% H2O/5% D2O	~0.1	7.5	ambient	30
4	3D TROSY HN(CO)CA	0.70 mM [U-100% 13C; U-100% 15N; U-80% 2H] Influenza M2 V27A mutant-2	95% H2O/5% D2O	~0.1	7.5	ambient	30
5	3D TROSY HNCACB	0.70 mM [U-100% 13C; U-100% 15N; U-80% 2H] Influenza M2 V27A mutant-2	95% H2O/5% D2O	~0.1	7.5	ambient	30
6	3D 1H-15N NOESY TROSY	0.75 mM [U-99% 13C; U-99% 15N] Influenza M2 V27A mutant-1	95% H2O/5% D2O	~0.1	7.5	ambient	30
7	3D 1H-13C NOESY TROSY	0.75 mM [U-99% 13C; U-99% 15N] Influenza M2 V27A mutant-1	95% H2O/5% D2O	~0.1	7.5	ambient	30
8	2D 1H-13C HSQC	0.75 mM [U-99% 13C; U-99% 15N] Influenza M2 V27A mutant-1	95% H2O/5% D2O	~0.1	7.5	ambient	30

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics	Standard simulated annealing protocol with cooling from 1000K to 20K, 6.7 ps of Verlet dynamics at each temperature step, using a time step of 3 fs	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	75
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.24	Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH	2.24	Schwieters, Kuszewski, Tjandra and Clore

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.