Experiment: 2M2M

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	0.250 mM protein_1, 20% [U-99% 2H] acetic acid, 0.250 mM protein_2	95% H2O/5% D2O		1.9	ambient	298
2	2D 1H-1H NOESY	0.250 mM protein_1, 20% [U-99% 2H] acetic acid, 0.250 mM protein_2	95% H2O/5% D2O		1.9	ambient	298
3	2D DQF-COSY	0.250 mM protein_1, 20% [U-99% 2H] acetic acid, 0.250 mM protein_2	95% H2O/5% D2O		1.9	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	30
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	collection	TopSpin		Goddard
4	processing	TopSpin		Goddard
5	data analysis	Sparky		Goddard
6	chemical shift assignment	Sparky		Goddard
7	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
8	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, 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.