Experiment: 2KGX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 15N] 1655-1822, 2 mM F3, 50 mM sodium chloride, 20 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	6.5	ambient	298
2	2D 1H-15N HSQC	0.5 mM 1655-1822, 2 mM [U-100% 15N] F3, 50 mM sodium chloride, 20 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	6.5	ambient	298
3	3D 1H-13C NOESY	0.5 mM [U-100% 15N] 1655-1822, 2 mM F3, 50 mM sodium chloride, 20 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	6.5	ambient	298
4	3D 1H-13C NOESY	0.5 mM 1655-1822, 2 mM [U-100% 15N] F3, 50 mM sodium chloride, 20 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	6.5	ambient	298
5	F1-filtered, F3-edited NOESY	0.5 mM [U-100% 15N] 1655-1822, 2 mM F3, 50 mM sodium chloride, 20 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	6.5	ambient	298
6	F1-filtered, F3-edited NOESY	0.5 mM 1655-1822, 2 mM [U-100% 15N] F3, 50 mM sodium chloride, 20 mM sodium phosphate, 2 mM DTT	90% H2O/10% D2O	50	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
Protein-protein docking	HADDOCK algorithm	HADDOCK

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	2
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	HADDOCK	2	Dominguez, C. et al.

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.