Experiment: 6MG9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
2	3D 1H-15N NOESY	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
3	3D 1H-13C NOESY	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
4	3D CBCA(CO)NH	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
5	3D C(CO)NH	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
6	3D H(CCO)NH	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
7	3D HNCACB	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
8	3D HN(CO)CA	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
9	3D HNCO	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600
10	3D 1H-15N TOCSY	20 mM TRIS, 1 mM DTT, 50 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	283	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	peak picking	Sparky		Goddard
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.