2KSJ

Structure and Dynamics of the Membrane-bound form of Pf1 Coat Protein: Implications for Structural Rearrangement During Virus Assembly

SOLUTION NMR - SOLID-STATE NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1D 15N, 2D 1H-15N SLF	5 mM [U-98% 15N] protein	100% H2O		6.7	ambient	313
2	1D 15N	5 mM [U-98% 15N] protein	100% H2O		6.7	ambient	295
3	2D 1H-15N HSQC	1 mM [U-95% 15N] protein, 1 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O		6.7	ambient	313
4	3D HNCA	1 mM [U-95% 15N] protein, 1 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O		6.7	ambient	313
5	2D 1H-15N IPAP	1 mM [U-95% 15N] protein, 1 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O		6.7	ambient	313
6	3D 1H-15N NOESY	1 mM [U-95% 15N] protein, 1 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O		6.7	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	750
2	Bruker	AVANCE	500
3	Bruker	DRX	600
4	Bruker	AVANCE	700

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	50
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

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