1QQI

SOLUTION STRUCTURE OF THE DNA-BINDING AND TRANSACTIVATION DOMAIN OF PHOB FROM ESCHERICHIA COLI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1-2MM PROTEIN ; 50MM PHOSPHATE BUFFER, 500MM NACL		NACL 500mM	6.8	AMBIENT	300
2	3D_13C-SEPARATED_NOESY	1-2MM PROTEIN U-15N,13C; 50MM PHOSPHATE BUFFER, 500MM NACL		NACL 500mM	6.8	AMBIENT	300
3	3D_15N-SEPARATED_NOESY	1-2MM PROTEIN U-15N; 50MM PHOSPHATE BUFFER, 500MM NACL		NACL 500mM	6.8	AMBIENT	300
4	4D_13C-SEPARATED_NOESY	1-2MM PROTEIN U-15N,13C; 50MM PHOSPHATE BUFFER, 500MM NACL		NACL 500mM	6.8	AMBIENT	300
5	HNHA	1-2MM PROTEIN U-15N; 50MM PHOSPHATE BUFFER, 500MM NACL		NACL 500mM	6.8	AMBIENT	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	AMX	500

NMR Refinement
Method	Details	Software
4D SIMULATED ANNEALING	THE STRUCTURES ARE BASED ON A TOTAL OF 1758 RESTRAINTS, 1719 ARE NOE-DERIVED DISTANCE RESTRAINTS AND 39 DIHEDRAL ANGLE RESTRAINTS. STRUCTURE CALCULATIONS WERE PERFORMED WITH EMBOSS BY USING A 4D SIMULATED ANNEALING PROTOCOL STARTING FROM A RANDOM COIL CONFORMATION. THE GENERATED STRUCTURES WERE FURTHER REFINED BY ENERGY MINIMIZATION USING THE AMBER FORCE FIELD. THE FINAL STRUCTURES WERE SELECTED BY HAVING NO DISTANCE VIOLATIONS GREATER THAN 0.3 ANGSTROMS AND NO DIHEDRAL ANGLE VIOLATIONS GREATER THAN 5 DEGREES, AND A LOW TARGET ENERGY.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	NMRPipe	1.6	DELAGLIO, F.
2	structure solution	PIPP	3.9	GARRETT, D.S.
3	refinement	EMBOSS	5	NAKAI,T., KIDERA, A. AND NAKAMURA, H.

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.