Experiment: 6TRP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC, 3D b-tr-HNCACB, 3D b-tr-HNCO, 3D HC(C)H-TOCSY	370 uM [U-99% 13C; U-99% 15N] PaxC NDD 12.5xGS Y-PaxB CDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
2	2D 1H-15N HSQC, 3D (H)CCH-TOCSY	370 uM [U-99% 13C; U-99% 15N] PaxC NDD 12.5xGS Y-PaxB CDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 700
3	2D 1H-15N HSQC, 3D HBHA(CO)NH, 3D HN(CA)CO, 3D H(CCO)NH	1620 uM [U-99% 13C; U-99% 15N] PaxC NDD 12.5xGS Y-PaxB CDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
4	2D 1H-15N HSQC, 3D 1H-15N NOESY	730 uM [U-99% 15N] PaxC NDD 12.5xGS Y-PaxB CDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 800
5	2D 1H-13C HSQC aliphatic, 3D 1H-13C NOESY aliphatic	1620 uM [U-99% 13C; U-99% 15N] PaxC NDD 12.5xGS Y-PaxB CDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600
6	2D 1H-13C HSQC aromatic, 3D 1H-13C NOESY aromatic	1620 uM [U-99% 13C; U-99% 15N] PaxC NDD 12.5xGS Y-PaxB CDD	90% H2O/10% D2O	100 mM	6.5	AMBIENT bar	293	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700
3	Bruker	AVANCE	600
4	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	3.97	Guentert, Peter
2	chemical shift assignment	CARA	1.8.4.2	Keller, Rochus and Wuethrich, Kurt
3	collection	TopSpin	3.5	Bruker Biospin
4	data analysis	CcpNmr Analysis	2.4.2	CCPN
5	peak picking	UNIO	10	Herrmann, Thorsten, Guentert, Peter and Wuethrich, Kurt
6	structure calculation	CYANA		Guentert, Peter, Mumenthaler, Christian and Wuethrich, Kurt

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.