2BUG

Solution structure of the TPR domain from Protein phosphatase 5 in complex with Hsp90 derived peptide

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCA	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
2	HNCO	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
3	CBCACONH	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
4	1H15N- TOWNY-HSQC	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
5	HNHB	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
6	1H15N- NOESYHSQC	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
7	1H13CNOESYHSQC	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
8	NOESY	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0
9	TOCSY	50MM MES, 5MM DTT (PH6.0) 10%D2O, 90% H2O		55 mM	6.0	1.0 atm	298.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	800
3	Varian	INOVA	800
4	Varian	INOVA	600

NMR Refinement
Method	Details	Software
ARIA	REFINEMENT DETAILS CAN BE FOUND IN JOURNAL CITATION ABOVE	ARIA

NMR Ensemble Information
Conformer Selection Criteria	LOWEST RESTRAINT ENERGY
Conformers Calculated Total Number	100
Conformers Submitted Total Number	19
Representative Model	4 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING DISTANCE RESTRAINTS DETERMINED FROM 1H13C-NOESYHSQC (13C,15N- LABELLED PROTEIN) AND 1H15N-NOESYHSQC EXPERIMENTS (15N- LABELLED PROTEIN), AND ALSO HYDROGEN BOND RESTRAINTS FROM HYDROGEN EXCHANGE DATE, ANGLE RESTRAINTS DERIVED FROM CHEMICAL SHIFT DATA BY TALOS.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA	1.2	BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,SIMONSON,WARREN
2	structure solution	ARIA	1.2

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.