Experiment: 6UX5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
2	2D 1H-1H TOCSY	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
3	2D 1H-1H NOESY	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
4	2D 1H-13C HSQC	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
5	2D 1H-15N HSQC	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
6	3D HNCO	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
14	3D HNCA	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
13	3D CBCA(CO)NH	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
12	3D HNCACB	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
11	3D HBHA(CO)NH	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
10	3D 1H-15N NOESY	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
9	3D 1H-13C NOESY	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
8	3D 1H-13C NOESY aliphatic	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600
15	3D HCCH-COSY	0.5 mM 13C and 15N acrorhagin I	95% H2O/5% D2O	20 mM	6	1 atm	293	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin		Bruker Biospin
2	data analysis	CcpNmr Analysis		CCPN
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.