2CD6

Refinement of RNase P P4 stemloop structure using residual dipolar coupling data, C70U mutant cobalt(III) hexammine complex

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1H-15N HSCQ	90% WATER/10% D2O		100 mM	6.5	1.0 atm	288.0

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

NMR Refinement
Method	Details	Software
RESTRAINED MOLECULAR DYNAMICS	DETAILS OF THE REFINEMENT PROCEDURE AGAINST RESIDUAL DIPOLAR COUPLINGS ARE GIVEN IN THE PRIMARY CITATION ABOVE	X-PLOR 3.843 NIH

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION
Conformers Calculated Total Number	50
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING CONSTRAINTS FROM HOMONUCLEAR NMR EXPERIMENTS AS DESCRIBED IN ENTRY 17F9, AND ADDITIONAL RESIDUAL DIPOLAR COUPLINGS FOR IMINO RESONANCES AQCUIRED WITH AND WITHOUT 30 MG PER ML PF1 PHAGE PRESENT IN SOLUTION

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR 3.843 NIH	NIH	BRUNGER
2	structure solution	X-PLOR 3.843 NIH	NIH

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.