Experiment: 7LVE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 800
2	3D 1H-13C NOESY	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 800
3	3D HNCACB	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 600
4	3D HNCO	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 600
5	3D CBCA(CO)NH	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 600
6	2D 1H-15N HSQC	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 600
7	2D 1H-13C HSQC	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 800
8	3D C(CO)NH	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 600
9	3D H(CCO)NH	50 uM Sodium trimethylsilylpropanesulfonate (DSS)	90% H2O/10% D2O	150 mM	7.4	1 atm	298.15	Varian INOVA 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
4	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	peak picking	NMRView		Johnson, One Moon Scientific
5	structure calculation	TALOS		Cornilescu, Delaglio and Bax
6	structure calculation	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 R01GM157729.