2MGU

Structure of the complex between calmodulin and the binding domain of HIV-1 matrix protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308
2	3D CBCA(CO)NH	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308
3	3D HNCA	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308
4	3D HNCACB	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308
5	3D HN(CO)CA	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308
6	3D HNCO	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308
7	3D 1H-15N NOESY	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308
8	3D 1H-15N TOCSY	0.1-1.2 mM [U-95% 13C; U-95% 15N] calmodulin, 0.1-1.2 mM MA8-43, 5 mM CALCIUM ION	100% D2O	0.015	6.3	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics		CcpNmr Analysis

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis	2.2	CCPN
2	data analysis	CcpNmr Analysis	2.2	CCPN
3	structure solution	CYANA	any	Guntert, Mumenthaler and Wuthrich
4	refinement	CYANA	any	Guntert, Mumenthaler 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.