1R6E | pdb_00001r6e

Solution structure of the catalytic domain of SopE2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	~1mM U-15N,13C; 20mM HEPES buffer, pH 7.0, 90% H2O, 10%D2O	90% H2O/10% D2O	0	7.0	ambient	298
2	2D NOESY	~1mM U-15N,13C; 20mM HEPES buffer, pH 7.0, 90% H2O, 10%D2O	90% H2O/10% D2O	0	7.0	ambient	298
3	3D_15N-separated_NOESY	~1mM U-15N,13C; 20mM HEPES buffer, pH 7.0, 90% H2O, 10%D2O	90% H2O/10% D2O	0	7.0	ambient	298
4	HNHA	~1mM U-15N,13C; 20mM HEPES buffer, pH 7.0, 90% H2O, 10%D2O	90% H2O/10% D2O	0	7.0	ambient	298
5	2D NOESY	1mM unlabelled, 20mM tris-d11, 1mM DTT-d10	99.96% D2O	0	7.0	ambient	298
6	2D TOCSY	1mM unlabelled, 20mM tris-d11, 1mM DTT-d10	99.96% D2O	0	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on a total of 2931 restraints, 2548 are NOE-derived distance constraints, 249 dihedral angle restraints,134 distance restraints from hydrogen bonds.	Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy
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	data analysis	Sparky	3.106	Goddard & kneller
2	structure solution	XPLOR-NIH	2.02	Schwieters et al
3	refinement	XPLOR-NIH	2.06	Schwieters et al
4	processing	NMRPipe	2.1	Delagio

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 R01GM157729.