Experiment: 2M2V

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
2	2D 1H-13C HSQC	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
3	3D HNCO	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
4	3D HNCA	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
5	3D HNCACB	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
6	3D 1H-15N NOESY	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
7	3D 1H-13C NOESY	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
8	3D HN(CO)CA	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
9	3D HMCMCGCBCA	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293
10	3D HN(COCA)CB	0.5 mM ILV-CH3-[U-13C; U-15N; U-2H] protein, 10 mM Mg, 4 mM dGTP, 0.6 mM [U-100% 13C; U-100% 15N] DNA, 50 mM Borate, 10 mM [U-2H] DTT, 200 mM potassium chloride	95% H2O/5% D2O	250	6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	850
2	Bruker	AVANCE	800
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
distance geometry		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	2000
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	refinement	HADDOCK		Dr. Alexandre Bonvin

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.