2K5E

SOLUTION STRUCTURE OF PUTATIVE UNCHARACTERIZED PROTEIN GSU1278 FROM METHANOCALDOCOCCUS JANNASCHII, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET GsR195

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
2	2D 1H-13C HSQC	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
3	2D 1H-13C HSQC	1.48 mM [U-10% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
4	3D SIMULTANEOUS CN-NOESY	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
5	4,3D GFT CABCACONHN	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
6	4,3D GFT HNNCABCA	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
7	4,3D GFT HABCABCONHN	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
8	3D HNCO	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298
9	3D CCH-COSY	1.11 mM [U-100% 13C; U-100% 15N] protein, 50 uM DSS	90% H2O/10% D2O	na	4.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, distance geometry, torsion angle dynamics		CNS

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	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	geometry optimization	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
4	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	data analysis	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
6	peak picking	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
7	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione
8	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
9	data analysis	XEASY	1.3.1	Bartels et al.
10	collection	TopSpin		Bruker Biospin
11	collection	VnmrJ		Varian

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.