1QMS

Head-to-Tail Dimer of Calicheamicin gamma-1-I Oligosaccharide Bound to DNA Duplex, NMR, 9 Structures

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	5% D2O/95% H2O		0.01 M SODIUM PHOSPHATE BUFFER, 0.01 M SODIUM CHLORIDE, O.0001 M EDTA	7.0	1 atm	300
2	COSY	5% D2O/95% H2O		0.01 M SODIUM PHOSPHATE BUFFER, 0.01 M SODIUM CHLORIDE, O.0001 M EDTA	7.0	1 atm	300
3	TOCSY	5% D2O/95% H2O		0.01 M SODIUM PHOSPHATE BUFFER, 0.01 M SODIUM CHLORIDE, O.0001 M EDTA	7.0	1 atm	300
4	2Q	5% D2O/95% H2O		0.01 M SODIUM PHOSPHATE BUFFER, 0.01 M SODIUM CHLORIDE, O.0001 M EDTA	7.0	1 atm	300
5	PE-COSY	5% D2O/95% H2O		0.01 M SODIUM PHOSPHATE BUFFER, 0.01 M SODIUM CHLORIDE, O.0001 M EDTA	7.0	1 atm	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500

NMR Refinement
Method	Details	Software
RESTRAINED MOLECULAR DYNAMICS	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE	Amber

NMR Ensemble Information
Conformer Selection Criteria	LOWEST RESTRAINT VIOLATION
Conformers Calculated Total Number	20
Conformers Submitted Total Number	9

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING HOMONUCLEAR 1H NMR DATA

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	4.1	PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON, SEIBEL,SINGH,WEINER,KOLLMAN
2	structure solution	Amber	4.1

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.