Experiment: 2BTT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1H-15N-NOESY-HSQC	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
2	1H-15N- TOCSY-HSQC	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
3	HNHA	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
4	HNHB	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
5	CBCACONH	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
6	CBCANH	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
7	HNCO	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
8	HCCH- TOCSY	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
9	2D-NOESY	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
10	2D COSY	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0
11	2D-TOCSY	90% WATER/10% D2O		50 mM	7.0	1.0 atm	298.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Varian	INOVA	800

NMR Refinement
Method	Details	Software
ARIA 1.2		ARIA

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED MYO3_SH3.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA	1.2	LINGE,HABECK,RIEPING,NILGES
2	structure solution	XEASY
3	structure solution	Sparky

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.