Experiment: 2N37

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
2	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
3	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
4	3D HNCA	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
5	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
6	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
7	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
8	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
9	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
10	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] AVR-Pia-1, 10 mM sodium phosphate-2, 20 mM sodium chloride-3, 10 % D2O-4	90% H2O/10% D2O	20	6.5	ambient	308
11	2D 1H-1H TOCSY	1 mM AVR-Pia-5, 10 mM sodium phosphate-6, 20 mM sodium chloride-7, 10 % D2O-8	90% H2O/10% D2O	20	6.5	ambient	308
12	2D 1H-1H NOESY	1 mM AVR-Pia-5, 10 mM sodium phosphate-6, 20 mM sodium chloride-7, 10 % D2O-8	90% H2O/10% D2O	20	6.5	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	500
2	JEOL	ECA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.