1XPV

Solution Structure of Northeast Structural Genomics Target Protein XcR50 from X. Campestris

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	GFT (4,3)D HNNCABCA	0.77 mM protein, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES	5% D2O, 95% H2O		6.5	ambient	298
2	GFT (4,3)D CABCA(CO)NHN	0.77 mM protein, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES	5% D2O, 95% H2O		6.5	ambient	298
3	GFT (4,3)D HABCAB(CO)NHN	0.77 mM protein, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES	5% D2O, 95% H2O		6.5	ambient	298
4	GFT (4,3)D HCCH	0.77 mM protein, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES	5% D2O, 95% H2O		6.5	ambient	298
5	Simultaneous Heteronuclear-resolved [1H, 1H]-NOESY	0.77 mM protein, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES	5% D2O, 95% H2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics, torsion angle dynamics		AutoAssign

NMR Ensemble Information
Conformer Selection Criteria	target function,structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Additional NMR Experimental Information
Details	The structure was determined using GFT NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	AutoAssign	1.13	Zimmerman
2	processing	NMRPipe	2.3	Delaglio
3	data analysis	XEASY	1.3.1.3	Bartels
4	structure solution	DYANA	1.5	Guenter
5	data analysis	AutoStructure	2.0.0	Huang
6	data analysis	CYANA	1.1	Guenter
7	refinement	DYANA	1.5	Guenter

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.