1VSQ

Solution NMR structure of the productive complex between IIAMannose and IIBMannose of the mannose transporter of the E. coli phosphotransferase system

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N-edited/13C-edited NOE	0.5-1 mM IIAMan(H10E)+IIBMan	90% H2O/10% D2O	20 mM phosphate	6.5	ambient	303
2	12C-filtered/13C-separated NOE	0.5-1 mM IIAMan(H10E)+IIBMan	100% D2O	20 mM phosphate	6.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX500	500
2	Bruker	DMX600	600
3	Bruker	DRX600	600
4	Bruker	DRX800	800

NMR Refinement
Method	Details	Software
conjoined rigid body/torsion angle simulated annealing	COORDINATES OF IIAMAN (1PDO) AND IIBMAN (2JZH) ARE TREATED AS RIGID BODIES WITH THE INTERFACIAL SIDE CHAINS GIVEN TORSIONAL DEGREES OF FREEDOM. RESIDUES 130- 134 OF IIAMAN ARE ALSO GIVEN TORSIONAL DEGREES OF FREEDOM SINCE INTERMOLECULAR NOES WERE OBSERVED INVOLVED THESE RESIDUES ALTHOUGH THEY ARE NOT VISIBLE IN THE ELECTRON DENSITY MAP OF THE X-RAY STRUCTURE OF FREE IIAMAN. FURTHER DETAILS IN PUBLICATION. THE COORDINATES of 1VSQ ARE DERIVED DIRECTLY FROM THOSE OF 2JZN, THE IIAMAN(H10E)-IIBMAN COMPLEX.	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	restrained regularized mean
Conformers Calculated Total Number	120
Conformers Submitted Total Number	2

Additional NMR Experimental Information
Details	Triple resonance experiments for assignment. Quantitative J correlation experiments for heteronuclear scalar couplings. 3D and 2D isotope filtered/isotope-separated NOE experiments for intermolecular NOEs.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.18.1	Schwieters, Kuszewski, and Clore
2	refinement	X-PLOR NIH	2.18.1	Schwieters, Kuszewski, and Clore

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.