2KBU

NMR solution structure of Pin1 WW domain mutant with beta turn mimic at position 12

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	0.446 mM WW domain	90% H2O/10% D2O	0	7.0	ambient	288.2
2	2D 1H-1H COSY	0.446 mM WW domain	90% H2O/10% D2O	0	7.0	ambient	288.2
3	2D 1H-1H NOESY	0.446 mM WW domain	90% H2O/10% D2O	0	7.0	ambient	288.2

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry
Conformers Calculated Total Number	27
Conformers Submitted Total Number	15
Representative Model	001 (lowest energy)

Additional NMR Experimental Information
Details	Same experiments also collected in D2O with Sample-2

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
2	structure solution	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm

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.