1X45

Solution structure of the first PDZ domain of amyloid beta A4 precursor protein-binding family A, member 1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1.55mM 13C, 15N-labeled protein; 20mM d-Tris-HCl(pH7.0); 100mM NaCl; 1mM d-DTT; 0.02% NaN3	90% H2O/10% D2O	120mM	7.0	ambient	293
2	3D_13C-separated_NOESY	1.55mM 13C, 15N-labeled protein; 20mM d-Tris-HCl(pH7.0); 100mM NaCl; 1mM d-DTT; 0.02% NaN3	90% H2O/10% D2O	120mM	7.0	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		VNMR

NMR Ensemble Information
Conformer Selection Criteria	target function, structures with the lowest energy, structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1C	Varian
2	processing	NMRPipe	20031121	Delaglio,F.
3	data analysis	NMRView	5.0.4	Johnson,B.A.
4	data analysis	KUJIRA	0.9296	Kobayashi,N.
5	structure solution	CYANA	2.0.17	Guntert,P.
6	refinement	CYANA	2.0.17	Guntert,P.

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.