6VTI

Solution NMR structure of the N-terminal domain of the Serine/threonine-protein phosphatase 1 regulatory subunit 10, PPP1R10

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE II 800
2	2D 1H-13C HSQC aliphatic	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE II 800
3	3D HN(CO)CA	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE III 600
4	3D HNCA	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE III 600
5	3D CBCA(CO)NH	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE III 600
6	3D HBHA(CO)NH	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE III 600
8	3D HNCO	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE III 600
7	3D 1H-15N NOESY	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE II 800
9	3D 1H-13C NOESY aliphatic	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE II 800
10	2D 1H-13C HSQC aromatic	450 uM [U-13C; U-15N] PPP1R10 N-terminal domain, 2.5 % glycerol, 200 mM NaCl, 20 mM HEPES, 1 mM DTT	95% H2O/5% D2O	200 mM	6.9	1 atm	303	Bruker AVANCE II 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	800
2	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
molecular dynamics		CNS

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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	ABACUS		Lemak and Arrowsmith
4	peak picking	Sparky		Goddard

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.