1BYM | pdb_00001bym

SOLUTION STRUCTURES OF THE C-TERMINAL DOMAIN OF DIPHTHERIA TOXIN REPRESSOR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HSQC				6.5		303
2	HNCACB				6.5		303
3	CBCA(CO)NH				6.5		303
4	HNCO				6.5		303
5	H(C)(CO)NH-TOCSY				6.5		303
6	HCCH-TOCSY				6.5		303
7	TOCSY-HSQC				6.5		303
8	(15N,1H,1H)NOESY-HSQC				6.5		303
9	(13C,1H,1H)HMQC-NOESY				6.5		303
10	(13C,13C,1H)HMQC-NOESY				6.5		303
11	(1H,1H)NOESY				6.5		303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	500
2	Varian	UNITYPLUS	720

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY AND SIMULATED ANNEALING CALCULATIONS	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	NO NOE DISTANCE VIOLATION GREATER THAN 0.35 A, NO DIHEDRAL ANGLE RESTRAINT VIOLATION GREATER THAN 5 DEG, RMS DIFFERENCE FOR BOND DEVIATIONS FROM IDEALITY LESS THAN 0.01 A, RMS DIFFERENCE FOR ANGLE DEVIATIONS FROM IDEALITY LESS THAN 2 DEG, LOWEST TOTAL ENERGY
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	20 (n/a)

Additional NMR Experimental Information
Details	IONIC_STRENGTH: NULL PRESSURE: NULL SOLVENT SYSTEM: H2O/D2O (9:1, V/V)

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

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 R01GM157729.