Experiment: 2OA4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
2	3D_15N-separated_NOESY	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
3	HCCH-TOCSY	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
4	HCCH-COSY	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
5	CccoNH-TOCSY	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
6	3D HNCACB	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
7	HNcoCACB	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
8	HBHAcoNH	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
9	HNCA	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
10	HNCO	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
11	C13_HSQC_noct Stereospecific VL Me assign	1.150mM 5%-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
12	Het-NOE, T1/Tirho	1.150mM 5%-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293
13	C13 Aromatic NOESY	1.0mM U-13C, 15N SiR5	5% D2O, 95% H2O	0.1M NaCl	6.5	1 atm	293

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

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1C	Varian Inc.
2	collection	XwinNMR	3.5	Bruker Biospin
3	structure solution	DYANA	1.2
4	refinement	X-PLOR	2.11.2
5	processing	NMRPipe	2005	Delaglio
6	structure solution	AutoAssign	2.2.1	Moseley et al.
7	structure solution	AutoStructure	2.1.1	Huang et al.

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.