Experiment: 2MJK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	1 mM GALLIN PROTEIN	90% H2O/10% D2O	0	5.5	AMBIENT	293
2	2D 1H-1H TOCSY	1 mM GALLIN PROTEIN	90% H2O/10% D2O	0	5.5	AMBIENT	293
3	2D 1H-1H NOESY	1 mM GALLIN PROTEIN	90% H2O/10% D2O	0	5.5	AMBIENT	293
4	2D DQF-COSY	1 mM GALLIN PROTEIN	100% D2O	0	5.5	AMBIENT	293
5	2D 1H-1H TOCSY	1 mM GALLIN PROTEIN	100% D2O	0	5.5	AMBIENT	293
6	2D 1H-1H NOESY	1 mM GALLIN PROTEIN	100% D2O	0	5.5	AMBIENT	293
7	2D 1H-13C HSQC	1 mM GALLIN PROTEIN	90% H2O/10% D2O	0	5.5	AMBIENT	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics	EXPLICIT WATER	ARIA1.1

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA1.1		LINGE, O'DONOGHUE
2	structure solution	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	structure solution	NMRView		Johnson, One Moon Scientific

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.