2KPO

Solution NMR structure of de novo designed rossmann 2x2 fold protein, Northeast Structural Genomics Consortium target OR16

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.859 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298
2	2D 1H-13C HSQC	0.867 mM [U-10% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298
3	3D CBCA(CO)NH	0.859 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298
4	3D HNCACB	0.859 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298
5	3D H(CCO)NH	0.859 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298
6	GFT (4,3)D HABCABcoNHN	0.859 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298
7	SIMUTANEOUS 1H, 15N, 13C NOESY	0.859 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298
8	3D CCHTOCSY	0.859 mM [U-100% 13C; U-100% 15N] protein	93% H2O/7% D2O	200	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics		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 solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	geometry optimization	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	AutoStructure		Huang, Tejero, Powers and Montelione
8	data analysis	AutoStructure		Huang, Tejero, Powers and Montelione
9	geometry optimization	AutoStructure		Huang, Tejero, Powers and Montelione
10	chemical shift assignment	XEASY		Bartels et al.
11	data analysis	XEASY		Bartels et al.
12	peak picking	XEASY		Bartels et al.
13	collection	TOPSPIN		Bruker Biospin
14	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
15	collection	VNMRJ		Varian
16	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione

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.