5VNT

Solution NMR Structure of the C-terminal Headpiece Domain of Villin 4 from A.thaliana, the First Non-Vertebrate Headpiece Structure

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N-HSQC	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 500
2	13C-HSQC	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 600
3	3D HNCACB	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
4	3D CBCA(CO)NH	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
5	3D HNCO	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
6	3D HN(CA)CO	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
7	3D 1H-15N NOESY	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
8	3D 1H-13C NOESY aliphatic	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
9	3D 1H-13C NOESY aromatic	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
10	3D C(CO)NH	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
11	3D HCC(CO)NH	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
12	3D HBHA(CO)NH	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 850
13	2D HBCBCGCDHD	1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	50 mM	6.8	1 atm	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	500
2	Bruker	AVANCE III	600
3	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	8.9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	TopSpin	3.1	Bruker Biospin
3	peak picking	NMRView	9.0	Johnson, One Moon Scientific
4	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.