2AZV

Solution structure of the T22G mutant of N-terminal SH3 domain of DRK (calculated without NOEs)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	CLENEX experiment	T22G DRKN SH3 DOMAIN 15N, 13C, 50mM PHOSPHATE BUFFER, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM	6.0	1 atm	293
2	HNCO-based 3D experiments (non-TROSY)	T22G DRKN SH3 DOMAIN 15N, 13C, 50mM PHOSPHATE BUFFER, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM	6.0	1 atm	293
3	2D Ca-Cb RDC experiments	T22G DRKN SH3 DOMAIN 15N, 13C, 50mM PHOSPHATE BUFFER, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM	6.0	1 atm	293
4	Ca-Ha RDC experiments	T22G DRKN SH3 DOMAIN 15N, 13C, 50mM PHOSPHATE BUFFER, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM	6.0	1 atm	293
5	HNCO experiment	T22G DRKN SH3 DOMAIN 15N, 13C, 50mM PHOSPHATE BUFFER, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM	6.0	1 atm	293
6	HN-Ha J-coupling experiment	T22G DRKN SH3 DOMAIN 15N, 13C, 50mM PHOSPHATE BUFFER, 90% H2O, 10% D2O	90% H2O/10% D2O	50 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 et al
2	structure solution	CNS	1.0	BRUNGER 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.