2JYW

Solution structure of C-terminal domain of APOBEC3G

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 mM [U-100% 15N] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
2	2D 1H-13C HSQC	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
3	3D HNCO	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
4	3D HNCA	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
5	3D HNCACB	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
6	3D HN(CO)CA	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
7	3D H(CCO)NH	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
8	3D HNCACO	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
9	3D HN(COCA)CB	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
10	3D C(CO)NH	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
11	3D HCCH-TOCSY	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
12	3D 1H-15N NOESY	300 mM [U-100% 15N, 80%2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
13	3D 1H-13C NOESY	300 mM [U-100% 13C; U-100% 15N; 80% 2H] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293
14	3D 1H-15N NOESY	300 mM [U-100% 15N] Apobec3G	95% H2O/5% D2O	0	7.4	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800
3	Varian	INOVA	900

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

NMR Ensemble Information
Conformer Selection Criteria	lowest energy, ramachandran parameters
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	Brunger, A.T. et al.
2	data analysis	CARA	1.8.3	Keller, R. et al.
3	chemical shift assignment	CARA	1.8.3	Keller, R. et al.
4	processing	NMRDraw	2.5	Delaglio, F. et al.
5	chemical shift assignment	NMRDraw	2.5	Delaglio, F. et al.
6	structure solution	Atnos/Candid	1.1	Herrmann, T. et al.
7	chemical shift assignment	Atnos/Candid	1.1	Herrmann, T. et al.

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 R01GM157729.