2K8C

Solution structure of PLAA family ubiquitin binding domain (PFUC) trans isomer in complex with ubiquitin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.2 mM [U-100% 15N] Ubiquitin, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
2	2D 1H-15N HSQC	0.2 mM [U-100% 15N] PFUC_trans, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	600

NMR Refinement
Method	Details	Software
simulated annealing	The structures were calculated with HADDOCK by NMR restraint-guided docking	CNS

NMR Ensemble Information
Conformer Selection Criteria	10 structures for lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.