Experiment: 6U4N

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 15N/13C-edited NOESY	0.55 mM U-15N, U-13C paxillin LIM4, 0.89 mM kindlin-2 F0	95% H2O/5% D2O	50 mM NaCl mM	6.8	ambient Pa	298	Bruker AVANCE III 850
2	3D 15N/13C-edited NOESY	0.54 mM U-15N, U-13C kindlin-2 F0, 0.85 mM paxillin LIM4	95% H2O/5% D2O	50 mM NaCl mM	6.8	ambient Pa	298	Bruker AVANCE III 850
3	3D 15N/13C-filtered NOESY	0.55 mM U-15N, U-13C paxillin LIM4, 0.89 mM kindlin-2 F0	99.8% D2O	50 mM NaCl mM	6.8	ambient Pa	298	Bruker AVANCE III 850
4	3D 15N/13C-filtered NOESY	0.54 mM U-15N, U-13C kindlin-2 F0, 0.85 mM paxillin LIM4	99.8% D2O	50 mM NaCl mM	6.8	ambient Pa	298	Bruker AVANCE III 850

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	PIPP		Garrett
5	data analysis	TALOS		Cornilescu, Delaglio and Bax

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.