2I9Y

Solution structure of Arabidopsis thaliana protein At1g70830, a member of the major latex protein family

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.7 mM At1g70830 U-15N/13C protein, 10 mM deuterated bis-tris, 5 mM Dithiothreitol, 95% H2O, 5% D2O	95% H2O/5% D2O	0.002 mM	7.0	1 atm	298
2	3D_13C-separated_NOESY	0.7 mM At1g70830 U-15N/13C protein, 10 mM deuterated bis-tris, 5 mM Dithiothreitol, 95% H2O, 5% D2O	95% H2O/5% D2O	0.002 mM	7.0	1 atm	298
3	3D_13C-separated_NOESY (AROMATIC)	0.7 mM At1g70830 U-15N/13C protein, 10 mM deuterated bis-tris, 5 mM Dithiothreitol, 95% H2O, 5% D2O	95% H2O/5% D2O	0.002 mM	7.0	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT	STRUCTURES ARE BASED ON A TOTAL OF 1766 NOE CONSTRAINTS ( 597 INTRA, 423 SEQUENTIAL, 224 MEDIUM and 522 LONG RANGE CONSTRAINTS) AND 197 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	ALL TRIPLE-RESONANCE AND NOESY SPECTRA WERE ACQUIRED USING A CRYOGENIC PROBE.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.5	Bruker
2	processing	NMRPipe	2004	Delagio,F. et al.
3	data analysis	XEASY	1.3	Eccles, C.; Guntert, P.; Billeter, M.; Wuthrich, K.
4	data analysis	SPSCAN	1.1.0	R.W. Glaser
5	data analysis	GARANT	2.1	C. Bartels
6	structure solution	CYANA	2.1	Guntert, P.
7	refinement	Xplor-NIH	2.9.3	SCHWIETERS, C.D., KUSZEWSKI, J.J., TJANDRA, N., CLORE, G.M.

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.