Experiment: 2JYI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298
2	3D 1H-13C NOESY	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298
3	IPAP	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298
4	HNCO NCo	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298
5	HNCO CoCa	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298
6	IPAP	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298
7	HNCO NCo	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298
8	HNCO CoCa	1 mM [U-98% 13C; U-98% 15N] CXXC	95% H2O/5% D2O	0.3	7.1	ambient atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing, distance geometry	high temp annealing without rRDCs, low temp annealing with RDCs	Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	14
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky	3.110	Goddard
2	data analysis	Sparky	3.110	Goddard
3	peak picking	Sparky	3.110	Goddard
4	processing	NMRPipe	2.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	structure solution	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
6	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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.