2AZS

NMR structure of the N-terminal SH3 domain of Drk (calculated without NOE restraints)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	H/D amide exchange	1mM DRKN SH3 domain 15N, 13C, 500 mM NA2SO4, 50mM Phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	500 mM	6.0	1 atm	293
2	HNCO-based 3D experiments (non-TROSY)	1mM DRKN SH3 domain 15N, 13C, 500 mM NA2SO4, 50mM Phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	500 mM	6.0	1 atm	293
3	2D Ca-Cb RDC experiment	1mM DRKN SH3 domain 15N, 13C, 500 mM NA2SO4, 50mM Phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	500 mM	6.0	1 atm	293
4	Ca-Ha RDC experiment	1mM DRKN SH3 domain 15N, 13C, 500 mM NA2SO4, 50mM Phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	500 mM	6.0	1 atm	293
5	HNCO experiment	1mM DRKN SH3 domain 15N, 13C, 500 mM NA2SO4, 50mM Phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	500 mM	6.0	1 atm	293
6	HN-Ha J-coupling experiment	1mM DRKN SH3 domain 15N, 13C, 500 mM NA2SO4, 50mM Phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	500 mM	6.0	1 atm	293
7	3D HN(CO)HB	1mM DRKN SH3 domain 15N, 13C, 500 mM NA2SO4, 50mM Phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	500 mM	6.0	1 atm	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing	THE STRUCTURES ARE BASED ON RESIDUAL DIPOLAR COUPLING RESTRAINTS,CARBONYL CHEMICAL SHIFT ANISOTROPY RESTRAINTS, DIHEDRAL ANGLE RESTRAINTS AND HYDROGEN BOND RESTRAINTS	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 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.0	Brunger, A.T. et al.
2	structure determination	CNS	1.0	Brunger, A.T. 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.