Experiment: 6RSS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
7	2D 1H-13C HSQC	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
2	3D CBCA(CO)NH	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
3	3D HNCACB	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
4	3D H(CCO)NH	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
5	3D C(CO)NH	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
8	3D HCCH-TOCSY	2.08 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE 500
12	3D CCH-TOCSY	2.08 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE 500
13	2D 1H-13C TOCSY aromatic	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
11	2D HbCbCgCdHd	2.08 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE 500
10	2D 1H-1H NOESY aromatic	2.08 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
6	3D 1H-15N NOESY	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE 500
9	3D 1H-13C NOESY	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800
14	2D 1H-13C HSQC aromatic	1.2 mM [U-99% 13C; U-99% 15N] WWP2 WW4 domain	90% H2O/10% D2O	110 mM	6.8	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800
2	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
molecular dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
5	collection	TopSpin		Bruker Biospin
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	CcpNmr Analysis		CCPN
3	structure calculation	ARIA		Linge, O'Donoghue and Nilges
4	refinement	ARIA		Linge, O'Donoghue and Nilges
6	peak picking	CcpNmr Analysis		CCPN

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.