2MR5

Solution NMR Structure of De novo designed Protein, Northeast Structural Genomics Consortium (NESG) Target OR457

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
2	2D 1H-13C HSQC	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
3	3D HNCO	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
4	3D CBCA(CO)NH	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
5	3D HNCACB	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
6	3D HN(CA)CO	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
7	3D HCCH-COSY	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
8	3D HCCH-TOCSY	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
9	GFT-4,3d HCCH-COSY	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
10	3D HCCH-COSY aromatic	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298
11	3D simultaneous (13C-Aliphatic, aromatic &15-N) NOESY	0.85 mM OR457.004	90% H2O/10% D2O		7.5	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, molecular dynamics		CNS

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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	data analysis	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
8	refinement	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
9	data analysis	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
10	chemical shift assignment	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
11	data analysis	XEASY		Bartels et al.
12	peak picking	XEASY		Bartels et al.
13	chemical shift assignment	XEASY		Bartels et al.
14	collection	VnmrJ		Varian
15	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
16	processing	PROSA		Peter Guntert
17	structure validation	PSVS		Bhattacharya, Montelione
18	chemical shift assignment	CARA		Rochus Keller

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.