Experiment: 2KLF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	20mM potassium phosphate-1, 2mM beta-cyclodextrin-2, 3mM sodium azide-3, 100mM EDTA-4	90% H2O/10% D2O	0.02	7.2	ambient	310
2	2D 1H-15N HSQC	20mM potassium phosphate-1, 2mM beta-cyclodextrin-2, 3mM sodium azide-3, 100mM EDTA-4	90% H2O/10% D2O	0.02	7.2	ambient	310
3	CON	20mM potassium phosphate-1, 2mM beta-cyclodextrin-2, 3mM sodium azide-3, 100mM EDTA-4	90% H2O/10% D2O	0.02	7.2	ambient	310
4	COCA	20mM potassium phosphate-1, 2mM beta-cyclodextrin-2, 3mM sodium azide-3, 100mM EDTA-4	90% H2O/10% D2O	0.02	7.2	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500

NMR Refinement
Method	Details	Software
simulated annealing, Paramagnetic environment relaxation enhancement refinement	PERE restraints were incorporated using lab-written scripts	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.