Experiment: 5WT7

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	524 uM [U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE II 900
2	3D HCCH-TOCSY	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE III 800
3	3D HCCH-COSY	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE III 800
4	3D CCH-TOCSY	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE III 800
5	3D HNCA	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE II 900
8	3D HN(CO)CA	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE II 900
7	3D HNCACB	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE II 900
6	3D CBCA(CO)NH	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE II 900
9	3D HNCO	587 uM [U-99% 13C; U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE II 900
10	3D 1H-15N NOESY-HSQC	524 uM [U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE III 700
11	3D 1H-15N TOCSY-HSQC	524 uM [U-99% 15N] Fasciclin1-IV	90% H2O/10% D2O		7.0	ambient atm	288	Bruker AVANCE III 700
12	2D 1H-13C HSQC	587 uM [U-100% 13C] Fasciclin1-IV	100% D2O		7.0	ambient atm	288	Bruker AVANCE II 900
13	3D 1H-13C NOESY-HSQC	587 uM [U-100% 13C] Fasciclin1-IV	100% D2O		7.0	ambient atm	288	Bruker AVANCE II 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
3	Bruker	AVANCE III	800
2	Bruker	AVANCE II	900

NMR Refinement
Method	Details	Software
DGSA-distance geometry 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	23
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.