2EEF

Solution structure of the CBM_21 domain from human protein phosphatase 1, regulatory (inhibitor) subunit 3B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1.26mM filamin domain U-15N,13C; 20mM d-Tris-HCl(pH 7.0); 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O, 90% H2O	90% H2O/10% D2O	120mM	7.0	ambient	296
2	3D_15N-separated_NOESY	1.26mM filamin domain U-15N,13C; 20mM d-Tris-HCl(pH 7.0); 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O, 90% H2O	90% H2O/10% D2O	120mM	7.0	ambient	296

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	900

NMR Refinement
Method	Details	Software
torsion angle dynamics, restrainted molecular dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations, structures with the lowest energy, target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker
2	processing	NMRPipe	20060524	Delaglio, F.
3	data analysis	NMRView	5.0.4	Johnson, B.A.
4	data analysis	KUJIRA	0.9823	Kobayashi, N.
5	structure solution	CYANA	2.0.17	Guntert, P.
6	refinement	CYANA	2.0.17	Guntert, P.

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 R01GM157729.