2KOD

A high-resolution NMR structure of the dimeric C-terminal domain of HIV-1 CA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
2	2D 1H-13C HSQC	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
3	3D HNCACB	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
4	3D HN(COCA)CB	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
5	3D HNCA	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
6	3D HN(CO)CA	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
7	3D HBHA(CO)NH	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
8	3D HCCH-TOCSY	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
9	3D simultaneous 13C,15N-edited NOESY	2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298
10	3D 13C/15N-filtered, 13C-edited NOESY	1.4 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 1.4 mM NATURAL ABUNDANCE HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	25	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	900
2	Bruker	Avance	800
3	Bruker	Avance	700
4	Bruker	Avance	600

NMR Refinement
Method	Details	Software
simulated annealing	The residues 223-231 exhibit unfolded/disordered structure and thus no meaning should be given to the coordinates for these residues.	TOPSPIN

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TOPSPIN	2.1	Bruker
2	processing	NMRPipe		Delaglio, F. et al.
3	data analysis	SPARKY		Goddard, T.D. et al.
4	peak picking	SPARKY		Goddard, T.D. et al.
5	noe peak assignments	CYANA		Guntert, P. et al.
6	noe peak assignments	CANDID		Herrmann, T. et al.
7	refinement	X-PLOR_NIH		Schwieters, C.D. et al.

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.