2LYA

Structure of HIV-1 myr(-) matrix protein in complex with 1,2-dioctanoyl-sn-phosphatidylcholine

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 13C-edited/13C-filtered NOESY	0.4 mM [U-95% 13C] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
2	3D HCCH-TOCSY	0.4 mM [U-95% 13C] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
3	2D 1H-13C HSQC	0.4 mM [U-95% 13C] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
4	3D HNCA	0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
5	3D HN(CO)CA	0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
6	3D HNCACB	0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
7	3D CBCA(CO)NH	0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
8	3D 1H-15N TOCSY	0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
9	3D 1H-15N NOESY	0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
10	3D 1H-13C NOESY	0.4 mM [U-95% 13C] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308
11	2D 1H-15N HSQC	0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	5.5	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance II	700

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

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	collection	TOPSPIN		Bruker Biospin
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	CCPN_Analysis		CCPN
5	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.