Experiment: 2N06

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
2	2D 1H-13C HSQC aliphatic	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
3	2D 1H-13C HSQC aromatic	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
4	3D HNCA	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
5	3D HNCACB	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
6	3D CBCA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
7	3D HNCO	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
8	3D HCCH-TOCSY	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
9	3D 1H-15N NOESY	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298
10	3D 1H-13C NOESY	1.0 mM [U-100% 13C; U-100% 15N] entity_1-1, 1.0 mM SJ298-2, 0.2 mM sodium chloride-3, 0.01 mM DTT-4	90% H2O/10% D2O	200	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics, molecular dynamics		CARA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	peak picking	CARA		Keller and Wuthrich
3	refinement	CYANA
4	refinement	Amber

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.