2GZP

Solution NMR structure of Q8ZP25 from Salmonella typhimurium LT2; Northeast Structural Genomics Consortium Target STR70

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	GFT (4,3)D HNNCABCA	NMR Buffer, PH 6.5	95% H20, 5% D20		6.5	ambient	27
2	GFT (4,3)D CABCA(CO)NHN	NMR Buffer, PH 6.5	95% H20, 5% D20		6.5	ambient	27
3	GFT (4,3)D HABCAB(CO)NHN	NMR Buffer, PH 6.5	95% H20, 5% D20		6.5	ambient	27
4	GFT (4,3)D HCCH	NMR Buffer, PH 6.5	95% H20, 5% D20		6.5	ambient	27
5	SIM 13C-, 15N-resolved [1H, 1H] NOESY	NMR Buffer, PH 6.5	95% H20, 5% D20		6.5	ambient	27
6	Aromatic 13C-Resolved [1H, 1H] NOESY	NMR Buffer, PH 6.5	95% H20, 5% D20		6.5	ambient	27

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

NMR Refinement
Method	Details	Software
constrained simulated annealing torsion angle dynamics molecular dynamics water bath refinement	distance constraints from NOEs angle constraints for clear secondary structure only stereospecific assignments based on glomsa (HB) and partially labeled sample (QG,QD)	CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	Brunger, Adams, Clore, DeLano, Gros, Grosse-Kunstleve, Jiang, Kuszewski, Nilges, Pannu, Read, Rice, Simonson, Warren.
2	structure solution	DYANA	1.5	Guntert
3	structure solution	CYANA	1.05	Guntert
4	structure solution	CYANA	2.1	Guntert
5	collection	VNMR	6.1c	Varian
6	processing	NMRPipe	2.3	Delaglio, Bax
7	data analysis	XEASY	1.3.1.3	Glaser
8	data analysis	AutoStructure	2.0.0	Huang, Tejero, Power, Montelione
9	data analysis	AutoAssign		Zimmerman, Moseley, Kiriyeva, Kulikowski, Montelione

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.