2KQF

Solution structure of MAST205-PDZ complexed with the C-terminus of a rabies virus G protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
2	2D 1H-13C HSQC	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
3	3D CBCA(CO)NH	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
4	3D C(CO)NH	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
5	3D HNCO	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
6	3D HNCACB	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
7	3D HN(CO)CA	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
8	3D HCCH-TOCSY	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
9	3D HNHA	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
10	3D 1H-15N NOESY	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
11	3D 1H-13C NOESY	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
12	3D HN(COCA)CB	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
13	3D_13C-selected/12C,14N-selected NOESY	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298
14	3D_15N-selected/12C,14N-selected NOESY	0.8mM [U-100% 13C; U-100% 15N] entity_1-1, 1.6mM entity_2-2	90% H2O/10% D2O	0.2	7.5	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		NMRView

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	data analysis	NMRView		Johnson, One Moon Scientific
3	peak picking	NMRView		Johnson, One Moon Scientific
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	structure solution	ARIA		Linge, O'Donoghue and Nilges
6	data analysis	TALOS		Cornilescu, Delaglio and Bax
7	collection	VnmrJ		Varian
8	data analysis	ProcheckNMR		Laskowski and MacArthur
9	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
10	data analysis	MOLMOL		Koradi, Billeter and Wuthrich

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.