2KKS

Solution Structure Of Protein DSY2949 From Desulfitobacterium hafniense. Northeast Structural Genomics Consortium Target DhR27

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	298
2	2D 1H-13C HSQC	0.9 mM [U-10% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	298
3	3D CBCA(CO)NH	0.9 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	298
4	3D HNCO	0.9 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	298
5	3D HNCACB	0.9 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	298
6	3D HCCH-TOCSY	0.9 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	298
7	simNOESY	0.9 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	298
8	3D HCCH-COSY	0.9 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	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		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	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	refinement	PSVS		Bhattacharya and Montelione
7	refinement	TALOS		Cornilescu, Delaglio and Bax
8	chemical shift assignment	XEASY		Bartels et al.

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.