1T1H

NMR solution structure of the U box domain from AtPUB14, an armadillo repeat containing protein from Arabidopsis thaliana

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N_HSQC, HNCACB,CBCA(CO)NH, HNCO	0.9 mM GSPEF-AtPUB14(249-321) U-15N,13C, 20 mM sodium phosphate, 0.15 M NaCl, 1 mM DTT, 10% D20	10% D20, 90% H20	20 mM sodium phosphate, 0.15M NaCl	7.5	ambient	298
2	HN(CA)CO	0.6 mM GSPEF-AtPUB14(249-321) U-15N,13C, 20 mM sodium phosphate, 0.15 M NaCl, 1 mM DTT, 10% D20	10% D20, 90% H20	20 mM sodium phosphate, 0.15M NaCl	7.5	ambient	298
3	3D_15N-separated TOCSY, 3D_15N-separated NOESY	0.6 mM GSPEF-AtPUB14(249-321) U-15N, 20 mM sodium phosphate, 0.15 M NaCl, 1 mM DTT, 10% D20	10% D20, 90% H20	20 mM sodium phosphate, 0.15M NaCl	7.5	ambient	298
4	3D_13C-separated TOCSY	0.4 mM GSPEF-AtPUB14(249-321) U-15N,13C, 20 mM sodium phosphate, 0.15 M NaCl, 1 mM DTT, 99.96% D20	99.96% D20, 0.04% H2O	20 mM sodium phosphate, 0.15M NaCl	7.5	ambient	298
5	3D_13C-separated TOCSY, 3D_13C-separated NOESY	0.5 mM GSPEF-AtPUB14(249-321) U-15N,13C, 20 mM sodium phosphate, 0.15 M NaCl, 1 mM DTT, 99.96% D20	99.96% D20, 0.04% H2O	20 mM sodium phosphate, 0.15M NaCl	7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY INOVA	750
2	Varian	UNITY INOVA	800

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	the structures are based on a total of 1083 NOE-derived distance constraints and 88 dihedral angle contraints	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with favorable non-bond energy, structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe
2	data analysis	Pronto	20020517
3	structure solution	CYANA
4	structure solution	X-PLOR	V3.840
5	refinement	CNS	1.1

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.