2LSE

Solution NMR Structure of De Novo Designed Four Helix Bundle Protein, Northeast Structural Genomics Consortium (NESG) Target OR188

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
2	3D HN(CA)CO	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
3	3D HNCO	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
4	(4,3)D GFT CABCA(CO)NH	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
5	(4,3)D GFT HNCACAB	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
6	(4,3)D GFT HABCAB(CO)NH	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
8	2D 1H-13C HSQC aliphatic CT	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
9	2D 1H-13C HSQC aromatic CT	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
10	(4,3)D GFT HCCH-COSY aliphatic SP1/SP2/CP	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
11	3D HCCH-TOCSY	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
12	3D C(CO)NH	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
13	3D H(CCO)NH	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
14	(4,3)D GFT HCCH-COSY aromatic SP1/SP2/CP	23.8 mg/mL [U-100% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
15	2D 1H-13C HSQC aliphatic 28ms CT	1.3 mg/mL [U-10% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
16	2D 1H-13C HSQC aliphatic 42ms CT	1.3 mg/mL [U-10% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298
17	2D 1H-13C HSQC aliphatic 56ms CT	1.3 mg/mL [U-10% 13C; U-100% 15N] OR188.001, 100 mM phosphate, 100 mM NaCl	90% H2O/10% D2O		7.0	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics	Cyana3, Waterbath	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	processing	PROSA		Guntert
12	processing	XEASY		Bartels et al.
13	data analysis	XEASY		Bartels et al.
14	collection	VnmrJ	2.2D	Varian
15	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
16	structure validation	PSVS		Bhattacharya, Montelione
17	chemical shift assignment	CARA	1,8	Keller and Wuthrich
18	data analysis	CARA	1,8	Keller and Wuthrich
19	chemical shift calculation	CARA	1,8	Keller and Wuthrich
20	peak picking	CARA	1,8	Keller and Wuthrich
21	refinement	CARA	1,8	Keller and Wuthrich
22	data analysis	CSI	2.0	David Wishart, Brian Sykes
23	structure solution	MOLMOL	2K.2	Koradi, Billeter and Wuthrich
24	visualization	MOLMOL	2K.2	Koradi, Billeter and Wuthrich

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.

Prepare Data

Validate Data

Deposit Data

Help and Resources

2LSE

Solution NMR Structure of De Novo Designed Four Helix Bundle Protein, Northeast Structural Genomics Consortium (NESG) Target OR188