2K8E

Solution NMR Structure of protein of unknown function yegP from E. coli. Ontario Center for Structural Proteomics target EC0640_1_123 Northeast Structural Genomics Consortium Target ET102.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
2	2D 1H-13C HSQC	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
3	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
4	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
5	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
6	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
7	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
8	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
9	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298
10	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] EC0640	90% H2O/10% D2O	300	7.0	ambient	298

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

NMR Refinement
Method	Details	Software
molecular dynamics		Sparky

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

Additional NMR Experimental Information
Details	all experiments using non-uniform sampling

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	Sparky		Goddard
2	chemical shift assignment	Sparky		Goddard
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	ABACUS		Lemak, Steren, Arrowsmith,Llinas
5	structure solution	ABACUS		Lemak, Steren, Arrowsmith,Llinas
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	CNS		BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
8	data analysis	TALOS		Cornilescu, Delaglio 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.