Experiment: 2AVA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	5 mM MES pH 6.1, 100 mM NaCl, 2 mM Protein	95% H2O/D2O	100 mM NaCl	6.1	1 atm	287
2	3D_13C-separated_NOESY	5 mM MES pH 6.1, 100 mM NaCl, 2 mM Protein	100% D2O	100 mM NaCl	6.1	1 atm	287

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Bruker	DMX	600
3	Varian	INOVA	600
4	Bruker	DMX	500

NMR Refinement
Method	Details	Software
Torsion Angle Dynamics, Cartesian Dynamics water refinement	Residues 31 through 39 are disordered in the structure	XwinNMR

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

Additional NMR Experimental Information
Details	Backbone phi/psi angle restraints using TALOS: Cornilescu et al. (1999) JBNMR 13: 289-302.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	collection	VNMR	6.1	Varian
3	processing	NMRPipe	2.3	Delaglio, F.
4	data analysis	Sparky	3.111	Goddard, T.D. and Kneller, D.G.
5	structure solution	CYANA	2.0	Guntert, P
6	refinement	XPLOR-NIH	2.0.6

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.