Experiment: 2LJY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.3 mM [U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
2	2D 1H-13C HSQC aliphatic	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
3	2D 1H-13C HSQC aromatic	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
4	3D HNCA	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
5	3D HNCACB	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
6	3D HN(CO)CA	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
7	3D HCCH-TOCSY	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
8	3D HCCH-COSY	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
9	3D 1H-15N NOESY	0.3 mM [U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
10	3D 1H-13C NOESY aliphatic	0.3 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
11	2D 1H-1H NOESY	0.3 mM E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296
12	2D 1H-1H NOESY	0.3 mM E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	296

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The dimer structures were calculated using Ambiguous Interaction restrains, unambiguous inter-molecular NOE-derived distance restraints and dihedral angles.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	CARA	1.8.3	Keller and Wuthrich
4	structure calculation	HADDOCK_webserver		Utrecht Biomolecular Interaction web portal
5	refinement	HADDOCK_webserver		Utrecht Biomolecular Interaction web portal

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.