2AIN

Solution structure of the AF-6 PDZ domain complexed with the C-terminal peptide from the Bcr protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	2.0mM 15N, 13C-labeled AF-6 PDZ domain, 50mM phosphate buffer (pH 5.9), 1mM EDTA, 10%(v/v) D2O	90% H2O/10% D2O		5.9	1 atm	298
2	3D_15N-separated_NOESY	2.0mM 15N, 13C-labeled AF-6 PDZ domain, 50mM phosphate buffer (pH 5.9), 1mM EDTA, 10%(v/v) D2O	90% H2O/10% D2O		5.9	1 atm	298
3	DQF-COSY	2.0mM 15N, 13C-labeled AF-6 PDZ domain, 50mM phosphate buffer (pH 5.9), 1mM EDTA, 10%(v/v) D2O	90% H2O/10% D2O		5.9	1 atm	298

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

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics	The complex structure is solved using a total of 1606 experimental restraints that includes 1471 intramolecular NOEs, 61 intermolecular NOEs and 74 dihedral angles restraints	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	Intermolecular interactions were identified in a 13C/15N-filtered (F1), 13C-edited(F3) 3D NOESY spectrum

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.2	F.Delaglio
2	data analysis	Sparky	3	T.D.Goddard and D.G.Kneller
3	structure solution	CNS	1.1	A.T.Brunger
4	data analysis	CSI	1.0	David S. Wishart
5	data analysis	MOLMOL	2K.2	Koradi
6	refinement	CNS	1.1

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.