Experiment: 7K1Q

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	5.7 mM CMB001	DMSO	0 M	0	1 bar	298	Bruker AVANCE 700
2	2D 1H-13C HSQC	5.7 mM CMB001	DMSO	0 M	0	1 bar	298	Bruker AVANCE 700
3	2D 1H-1H COSY	5.7 mM CMB001	DMSO	0 M	0	1 bar	298	Bruker AVANCE 700
4	2D 1H-1H NOESY	5.7 mM CMB001	DMSO	0 M	0	1 bar	298	Bruker AVANCE 700
5	2D 1H-1H NOESY	5.7 mM CMB001	DMSO	0 M	0	1 bar	298	Bruker AVANCE 700
6	2D 1H-1H TOCSY	5.7 mM CMB001	DMSO	0 M	0	1 bar	298	Bruker AVANCE 700
7	2D 1H-1H TOCSY	5.7 mM CMB001	DMSO	0 M	0	1 bar	298	Bruker AVANCE 700

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

NMR Refinement
Method	Details	Software
molecular dynamics		GROMACS

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry
Conformers Calculated Total Number	60
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	GROMACS		Lindahl, Abraham, Hess, van der Spoel
2	chemical shift assignment	CcpNmr Analysis		CCPN
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	peak picking	CcpNmr Analysis		CCPN
6	structure calculation	GROMACS		Lindahl, Abraham, Hess, van der Spoel

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.