2LCI

Solution NMR Structure of DE NOVO DESIGNED PROTEIN, P-LOOP NTPASE FOLD, Northeast Structural Genomics Consortium Target OR36 (CASD Target)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.71 mM [U-100% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	0.95 mM [U-10% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
3	3D HNCO	0.71 mM [U-100% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	0.71 mM [U-100% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCACB	0.71 mM [U-100% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
6	3D 1H-13C arom NOESY	0.71 mM [U-100% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	0.71 mM [U-100% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
8	2D 1H-15N HSQC	0.95 mM [U-10% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298
9	2D HetNOE	0.95 mM [U-10% 13C; U-100% 15N] OR36	90% H2O/10% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
distance geometry, molecular dynamics, torsion angle dynamics, simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
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	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	refinement	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	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
12	data analysis	XEASY		Bartels et al.
13	peak picking	XEASY		Bartels et al.
14	chemical shift assignment	XEASY		Bartels et al.
15	collection	TopSpin		Bruker Biospin
16	collection	VnmrJ		Varian
17	data analysis	Sparky		Goddard
18	geometry optimization	TALOS+		Shen, 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.