2F88

Solution NMR structure of domain 5 from the Pyaiella littoralis (PL) group II intron

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM unlabeled D5-PL, 100 mM KCl, 10 mM phosphate buffer, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		278
2	2D TOCSY	1 mM unlabeled D5-PL, 100 mM KCl, 10 mM phosphate buffer, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		298
3	3D_13C-separated_NOESY	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		298
4	3D_15N-separated_NOESY	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		278
5	3D 1H-13C-1H HCCH TOCSY	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		308
6	3D 1H-13C-1H HCCH COSY	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		308
7	3D 1H-13C-1H HCCH COSY TROSY	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		308
8	3D HCCNH	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		308
9	3D_13C-separated_ROESY	1 mM A-13C/15N Uracil labeled D5-PL, 100 mM KCl, 10 mM phosphate buffer, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		298
10	13C/15N HSQC	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		318
11	13C/15N TROSY	1 mM fully 13C/15N A,C,G,U labeled D5-PL, 100 mM KCl, 10 mM phosphate, 0-10 mM MgCl2, 92% H2O and 8% D2O or 99.999% D2O	92% H2O and 8% D2O or 99.999% D2O	100 mM KCl	6.5		318

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Bruker	AVANCE	600
4	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
TORSION ANGLE MOLECULAR DYNAMICS CARTESIAN SPACE SIMULATED ANNEALING RESIDUAL DIPOLAR COUPLINGS REFINEMENT	STRUCTURES BASED ON 549 NOE-DERIVED DISTANCE RESTRAINTS, 304 DIHEDRAL RESTRAINTS, 60 HYDROGEN BOND RESTRAINTS, AND 37 RESIDUAL DIPOLAR COUPLING RESTRAINTS	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structure was determined using a battery of standard homonuclear and recently optimized triple-resonance NMR experiments

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.1	Delaglio, Bax
2	data analysis	Sparky	3	Goddard & Kneller
3	structure solution	CNS	1.1	Brunger
4	refinement	CNS	1.1	Brunger

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.