ISDA: 6U4M

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	3D HNCO	1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O	50mM NaCl	95% H2O/5% D2O	6.8	ambient	298
2	3D HNCACB	1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O	50mM NaCl	95% H2O/5% D2O	6.8	ambient	298
3	3D CBCA(CO)NH	1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O	50mM NaCl	95% H2O/5% D2O	6.8	ambient	298
4	3D CCCONH	1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O	50mM NaCl	95% H2O/5% D2O	6.8	ambient	298
5	3D HCCH-TOCSY	1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O	50mM NaCl	95% H2O/5% D2O	6.8	ambient	298
7	3D HCCCONH	1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O	50mM NaCl	95% H2O/5% D2O	6.8	ambient	298
6	3D 15N/13C-edited NOESY	1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O	50mM NaCl	95% H2O/5% D2O	6.8	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
simulated annealing	?	2

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	chemical shift assignment	?	Sparky	Goddard
4	peak picking	?	PIPP	Garrett
5	chemical shift assignment	?	PASA	Xu, Wang, Yang, Vaynberg, and Qin
6	data analysis	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	data analysis	?	TALOS	Cornilescu, Delaglio and Bax