Experiment: 2LQR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM TRIS-maleate, 150 mM NaCl, 2 mM DTT, 0.01 % sodium azide, 10 % D2O	90% H2O/10% D2O	150	6.0	ambient	298
2	3D 1H-15N NOESY	50 mM TRIS-maleate, 150 mM NaCl, 2 mM DTT, 0.01 % sodium azide, 10 % D2O	90% H2O/10% D2O	150	6.0	ambient	298
3	3D 1H-13C NOESY aliphatic	50 mM TRIS-maleate, 150 mM NaCl, 2 mM DTT, 0.01 % sodium azide, 10 % D2O	90% H2O/10% D2O	150	6.0	ambient	298
4	3D 1H-13C NOESY aromatic	50 mM TRIS-maleate, 150 mM NaCl, 2 mM DTT, 0.01 % sodium azide, 10 % D2O	90% H2O/10% D2O	150	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	700
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, matrix relaxation	RASREC method has six stages that cycle between generating Rosetta fragments, producing low energy models, and biasing conformational search space towards low energy space	NMRView

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	NMRView		Johnson, One Moon Scientific
2	processing	NMRView		Johnson, One Moon Scientific
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	structure solution	CYANA	2.2	Guntert, Mumenthaler and Wuthrich
6	data analysis	PSVS		Bhattacharya and Montelione
7	refinement	Rosetta	RASREC	O.F. Lange and D. Baker
8	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.