2K89

Solution structure of a novel Ubiquitin-binding domain from Human PLAA (PFUC, Gly76-Pro77 cis isomer)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] PFUC_cis, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
2	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] PFUC_cis, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
3	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] PFUC_cis, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
4	3D HNCO	1 mM [U-99% 13C; U-99% 15N] PFUC_cis, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
5	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] PFUC_cis, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
6	3D HNHA	1 mM [U-99% 13C; U-99% 15N] PFUC_cis, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
7	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] PFUC_cis, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaCl	6.5	ambient	298
8	3D HCCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] PFUC_cis	100% D2O	50mM NaCl	6.5	ambient	298
9	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] PFUC_cis	100% 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 aria/cns using torsion angle dynamics	CNS

NMR Ensemble Information
Conformer Selection Criteria	15 structures for lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	15
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 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.