Experiment: 2N5A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
2	2D 1H-13C HSQC	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
3	2D 1H-13C HSQC aromatic	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
4	3D CBCA(CO)NH	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
5	3D HNCO	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
6	3D HNCACB	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
7	3D HCCH-TOCSY	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
8	3D HCCH-COSY	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
9	3D HBHA(CO)NH	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
10	3D 1H-15N NOESY	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
11	3D 1H-13C NOESY aliphatic	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298
12	3D 1H-13C NOESY aromatic	850 uM [U-100% 13C; U-100% 15N] yTrx1D24A reduced	90% H2O/10% D2O	0.02	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	400
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	TORSION ANGLE SIMULATED ANNEALING

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	2.3	Linge, O'Donoghue and Nilges
2	refinement	ARIA	2.3	Linge, O'Donoghue and Nilges
3	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.