1P9K

THE SOLUTION STRUCTURE OF YBCJ FROM E. COLI REVEALS A RECENTLY DISCOVERED ALFAL MOTIF INVOLVED IN RNA-BINDING

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	4-7mM YbcJ U-15N,13C; 50mM phosphate buffer, 300mM NaCl, 15mM DTT, 1mM sodium azide, pH 6.8	90% H2O/10% D2O	50mM Phosphate, 300mM NaCl	6.8	ambient	313
2	DQF-COSY	4-7mM YbcJ U-15N,13C; 50mM phosphate buffer, 300mM NaCl, 15mM DTT, 1mM sodium azide, pH 6.8	90% H2O/10% D2O	50mM Phosphate, 300mM NaCl	6.8	ambient	313
3	HNHA	4-7mM YbcJ U-15N,13C; 50mM phosphate buffer, 300mM NaCl, 15mM DTT, 1mM sodium azide, pH 6.8	90% H2O/10% D2O	50mM Phosphate, 300mM NaCl	6.8	ambient	313
4	3D_15N-separated_NOESY	4-7mM YbcJ U-15N,13C; 50mM phosphate buffer, 300mM NaCl, 15mM DTT, 1mM sodium azide, pH 6.8	90% H2O/10% D2O	50mM Phosphate, 300mM NaCl	6.8	ambient	313
5	IPAP-HSQC	4-7mM YbcJ U-15N,13C; 50mM phosphate buffer, 300mM NaCl, 15mM DTT, 1mM sodium azide, pH 6.8, 8mg/mL of Pf1 phage	90% H2O/10% D2O	50mM Phosphate, 300mM NaCl	6.8	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	Avance	600

NMR Refinement
Method	Details	Software
simulated annealing	The structures are based on a total of 1205 restraints, 1011 are NOE-derived distance constraints, 89 dihedral angle restraints, 54 distance restraints from hydrogen bonds (27 hydrogen bonds), and 51 15N-1H residual dipolar couplings.	GIFA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	20
Representative Model	7 (closest to the average)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear and 3D heteronuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	GIFA	4.31	Delsuc
2	collection	XWINNMR	2.1	Bruker
3	data analysis	XEASY	1.3.13	Bartels
4	refinement	TALOS	2003.027.13.05	Bax
5	refinement	ARIA	1.1	Nilges
6	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.