Experiment: 7X31

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
2	2D 1H-13C HSQC	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	100% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
3	3D 1H-15N NOESY-HSQC	1 mM [U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
4	3D 1H-13C NOESY-HSQC	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
5	3D CBCA(CO)NH	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
6	3D HNCACB	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
7	3D HNCO	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
8	3D HNCA	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
9	3D HBHA(CO)NH	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
10	3D HCCH-TOCSY	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	100% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600
11	3D HCCH-TOCSY	1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride	100% D2O	100 mM	7.4	1 atm	298	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		Amber

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	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	CcpNmr Analysis		CCPN
5	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.