Experiment: 1M2C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	90% H2O / 10% D2O		5mM SODIUM PHOSPHATE BUFFER	3.3	1 atm	275
2	TOCSY	90% H2O / 10% D2O		5mM SODIUM PHOSPHATE BUFFER	3.3	1 atm	275
3	DQF-COSY	90% H2O / 10% D2O		5mM SODIUM PHOSPHATE BUFFER	3.3	1 atm	275
4	PE-COSY	90% H2O / 10% D2O		5mM SODIUM PHOSPHATE BUFFER	3.3	1 atm	275

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

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY, ITERATIVE RELAXATION MATRIX APPROACH, SIMULATED ANNEALING		Insight II

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	50
Conformers Submitted Total Number	14
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING 2-D HOMONUCLEAR 1H NMR EXPERIMENTS. THESE ARE A SET OF NOESY, TOCSY, DQF-COSY, AND PE-COSY.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Insight II	II	MSI
2	structure solution	VARIAN VNMR	VNMR
3	structure solution	MSI FELIX	FELIX
4	structure solution	Insight II	II
5	structure solution	Discover

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.