Experiment: 2ITA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNHA	1mM PufX U-15N	50% CD3OH, 50% CCl3D			1 atm	298
2	TOCSY-HSQC	1mM PufX U-15N	50% CD3OH, 50% CCl3D			1 atm	298
3	4D_13C/15N-separated_NOESY	1mM PufX U-15N, U-13C	50% CD3OH, 50% CCl3D			1 atm	298
4	HNCO	1mM PufX U-15N, U-13C	50% CD3OH, 50% CCl3D			1 atm	298
5	HN(CA)CO	1mM PufX U-15N, U-13C	50% CD3OH, 50% CCl3D			1 atm	298
6	CBCA(CO)NH	1mM PufX U-15N, U-13C	50% CD3OH, 50% CCl3D			1 atm	298
7	HNCA	1mM PufX U-15N, U-13C	50% CD3OH, 50% CCl3D			1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	800
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing	structures are based on a total of 1077 restraints, 933 are NOE-derived distance constraints, 84 dihedral angle restraints, 60 distance restraints from hydrogen bonds	CNS

NMR Ensemble Information
Conformer Selection Criteria	10 randomly selected structures from the lowest energy ensemble of 37
Conformers Calculated Total Number	80
Conformers Submitted Total Number	10

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.1	Brunger, A.T. et al.
2	processing	Felix	2004	Accelrys
3	data analysis	Felix	2004	Accelrys
4	refinement	CNS	1.1	Brunger, A.T. et al.

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 R01GM157729.