6FWN

Structure and dynamics of the platelet integrin-binding C4 domain of von Willebrand factor

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
2	2D 1H-13C HSQC aliphatic	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
3	2D 1H-13C HSQC aromatic	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
4	2D 1H-13C HMQC	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
5	3D HNCA	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
6	3D HNCO	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
11	3D HNCACB	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
10	3D CBCA(CO)NH	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
9	3D HBHA(CO)NH	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
8	3D H(CCO)NH	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
7	3D C(CO)NH	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
12	3D HCCH-TOCSY	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
15	3D HCCH-TOCSY	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
14	3D 1H-15N NOESY-HSQC	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
13	3D 1H-13C NOESY-HSQC	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 49.5 M H2O, 5.5 M D2O, 0.02 % w/v sodium azide	90% H2O/10% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
16	3D 1H-13C HMQC-NOESY	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 55 M D2O, 5 mM H2O, 0.02 % w/v sodium azide	100% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600
17	3D 1H-13C HMQC-NOESY aromatic	500 uM [U-13C; U-15N] von Willebrand Factor C4 domain, 20 mM sodium phosphate, 55 M D2O, 5 mM H2O, 0.02 % w/v sodium azide	100% D2O	0.04 M	6.5	1 bar	298	Bruker AvanceIII 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
3	Bruker	AvanceIII	600

NMR Refinement
Method	Details	Software
simulated annealing	WATER REFINEMENT	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA
2	structure solution	CARA
3	structure solution	NMRPipe
4	structure solution	TopSpin
5	structure solution	CYANA

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.