1Q53

SOLUTION STRUCTURE OF HYPOTHETICAL ARABIDOPSIS THALIANA PROTEIN AT3G17210. CENTER FOR EUKARYOTIC STRUCTURAL GENOMICS TARGET 13081

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-SEPARATED_NOESY	1 mM At3g17210 U-15N,13C, 20 MM SODIUM PHOSPHATE BUFFER, 50 MM SODIUM CHLORIDE, 90% H20, 10% D2O	90% H20, 10% D2O	50 mM SODIUM CHLORIDE	6.5	AMBIENT	298
2	3D_ 13C-SEPARATED_NOESY	1 mM At3g17210 U-15N,13C, 20 MM SODIUM PHOSPHATE BUFFER, 50 MM SODIUM CHLORIDE, 90% H20, 10% D2O	90% H20, 10% D2O	50 mM SODIUM CHLORIDE	6.5	AMBIENT	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics	INITIAL STRUCTURES WERE GENERATED USING THE CANDID MODULE OF THE TORSION ANGLE DYNAMICS PROGRAM CYANA. ADDITIONAL NOE ASSIGNMENTS WERE DETERMINED MANUALLY AND PEAK INTENSITIES WERE CONVERTED INTO UPPER DISTANCE BOUNDS WITH THE CALIBA FUNCTION OF CYANA. THE FINAL STRUCTURES WERE BASED ON THE FOLLOWING RESTRAINTS (FOR EACH MONOMER): 2001 NON-TRIVIAL NOE DISTANCE CONSTRAINTS (1831 INTRAMOLECULAR AND 170 INTERMOLECULAR) AND 141 PHI AND PSI TORSION ANGLE CONSTRAINTS GENERATED FROM CHEMICAL SHIFT DATABASE SEARCHING USING THE PROGRAM TALOS.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	LOWEST TARGET FUNCTION
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	1.0.6	HERRMANN, T., GUENTERT, P.,
2	structure solution	XwinNMR	3.0
3	structure solution	NMRPipe	97.027.12.56
4	structure solution	XEASY	1.4
5	structure solution	CYANA	1.0.6

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.