2KGR

Solution structure of protein ITSN1 from Homo sapiens. Northeast Structural Genomics Consortium target HR5524A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-100% 13C; U-100% 15N] protein-1	90% H2O/10% D2O	0.2	6.5	ambient	298
2	2D 1H-13C HSQC	1.0 mM [U-5% 13C; U-99% 15N] protein-2	90% H2O/10% D2O	0.2	6.5	ambient	298
3	3D HNCO	1.0 mM [U-100% 13C; U-100% 15N] protein-1	90% H2O/10% D2O	0.2	6.5	ambient	298
4	4,3D, GFT HNNCABCA	1.0 mM [U-100% 13C; U-100% 15N] protein-1	90% H2O/10% D2O	0.2	6.5	ambient	298
5	4,3D, GFT CABCACONNH	1.0 mM [U-100% 13C; U-100% 15N] protein-1	90% H2O/10% D2O	0.2	6.5	ambient	298
6	4,3D, GFT HCCH COSY	1.0 mM [U-100% 13C; U-100% 15N] protein-1	90% H2O/10% D2O	0.2	6.5	ambient	298
7	3D, 15N-13C RESOLVEDSIMULTANIOUS NOESY	1.0 mM [U-100% 13C; U-100% 15N] protein-1	90% H2O/10% D2O	0.2	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		AutoAssign

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
2	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	structure solution	TALOS		Cornilescu, Delaglio and Bax
6	peak picking	XEASY		Bartels et al.
7	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.