5KPE

Solution NMR Structure of Denovo Beta Sheet Design Protein, Northeast Structural Genomics Consortium (NESG) Target OR664

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.27 mM [U-99% 13C; U-99% 15N] OR664	90% H2O/10% D2O	140 mM	7.4	1 atm	298	Bruker AVENCE 800
2	2D 1H-13C HSQC	1.27 mM [U-99% 13C; U-99% 15N] OR664	90% H2O/10% D2O	140 mM	7.4	1 atm	298	Bruker AVENCE 800
3	3D HNCO	1.27 mM [U-99% 13C; U-99% 15N] OR664	90% H2O/10% D2O	140 mM	7.4	1 atm	298	Bruker AVENCE 800
4	3D HNCACB	1.27 mM [U-99% 13C; U-99% 15N] OR664	90% H2O/10% D2O	140 mM	7.4	1 atm	298	Bruker AVENCE 800
5	3D HN(COCA)CB	1.27 mM [U-99% 13C; U-99% 15N] OR664	90% H2O/10% D2O	140 mM	7.4	1 atm	298	Bruker AVENCE 800
6	3D SIMUTANEOUS 13C-AROMATIC,13C- ALIPHATIC,15N EDITED 1H-1H NOESY	1.27 mM [U-99% 13C; U-99% 15N] OR664	90% H2O/10% D2O	140 mM	7.4	1 atm	298	Bruker AVENCE 800
7	3D HCCH-TOCSY	1.27 mM [U-99% 13C; U-99% 15N] OR664	90% H2O/10% D2O	140 mM	7.4	1 atm	298	Bruker AVENCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVENCE	800

NMR Refinement
Method	Details	Software
simulated annealing		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		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
5	structure calculation	AutoStructure		Huang, Tejero, Powers and Montelione
3	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
4	peak picking	XEASY		Bartels et al.
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.