2IUE

Pactolus I-domain: Functional Switching of the Rossmann Fold

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCA	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
2	HNCOCA	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
3	HNCO	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
4	HNCACO	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
5	HNCACB	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
6	CBCACONH	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
7	HSQC- NOESY-HSQC	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
8	CN-NOESY	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
9	N- NOESY	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0
10	N-TOCSY	5% D20, 10MM DTRIS (PH 6.9)		0 mM	6.9	1.0 atm	298.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	OTHER	800

NMR Refinement
Method	Details	Software
DYANA AMBER 8.0 AND MODELLER8V2	AFTER CALCULATING THE STRUCTURES, ENSEMBLES WERE MODELLED BY PROGRAM MODELLER8V2	Amber

NMR Ensemble Information
Conformer Selection Criteria	LOWEST POTENTIAL ENERGY ENSEMBLES
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	STRUCTURES WERE INITIALLY CALCULATED BY DYANA, AND MODELLED BY THE MODELLER8V2,AND MINIMIZED BY THE AMBER8.0

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	8.0	PONDER,J.W.
2	structure solution	NMRPipe
3	structure solution	NMRView
4	structure solution	DYANA
5	structure solution	Amber	8.0
6	structure solution	MOLMOL
7	structure solution	MODELLER

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 R01GM133198.