1D5G

SOLUTION STRUCTURE OF THE PDZ2 DOMAIN FROM HUMAN PHOSPHATASE HPTP1E COMPLEXED WITH A PEPTIDE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-SEPARATED_NOESY	1.0-5.0 MM OF N15-LABELED PDZ2 DOMAIN WITH 20% MOLAR EXCESS OF UNLABELED PEPTIDE		0.15 M NACL	6.8	AMBIENT	293
2	2D NOESY	1.0-5.0 MM OF UNLABELED PDZ2 DOMAIN WITH 20% MOLAR EXCESS OF UNLABELED PEPTIDE		0.15 M NACL	6.8	AMBIENT	293
3	2D NOESY	1.0-5.0 MM OF UNLABELED PDZ2 DOMAIN WITH 20% MOLAR EXCESS OF UNLABELED PEPTIDE		0.15 M NACL	6.8	AMBIENT	293
4	3D_13C-SEPARATED_NOESY	1.0-5.0 MM OF DOUBLE-LABELED PDZ2 DOMAIN WITH 20% MOLAR EXCESS OF UNLABELED PEPTIDE		0.15 M NACL	6.8	AMBIENT	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500

NMR Refinement
Method	Details	Software
simulated annealing	THE STRUCTURE IS BASED ON A TOTAL OF 1391 NON-REDUNDANT CONSTRAINTS, 1269 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 81 DIHEDRAL ANGLE RESTRAINTS, 41 HYDROGEN BOND CONSTRAINTS.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY AND 2D HOMONUCLEAR TECHNIQUES

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.1	BRUKER
2	processing	Gifa	4.0	DELSUC
3	data analysis	XEASY	1.3.13	WUTHRICH
4	structure solution	CNS	0.5	BRUNGER
5	structure solution	ARIA	0.1	NILGES
6	refinement	ARIA	0.1	NILGES

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.