1PZR

Structure of fused docking domains from the erythromycin polyketide synthase (DEBS), a model for the interaction between DEBS2 and DEBS3: the B domain

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1mM DOCK23 U-15N,13C: 100mM phosphate buffer NA: trace amounts of sodium azide, AEBSF protease inhibitor cocktail and TSP 1H shift reference: 90% H2O, 10% D2O	90% H2O/10% D2O	100mM phosphate buffer NA	6.5	ambient	298
2	3D_13C-separated_NOESY	1mM DOCK23 U-15N,13C: 100mM phosphate buffer NA: trace amounts of sodium azide, AEBSF protease inhibitor cocktail and TSP 1H shift reference: 90% H2O, 10% D2O	90% H2O/10% D2O	100mM phosphate buffer NA	6.5	ambient	298
3	3D_13C_15N_X-filtered_13C-separated_NOESY	1mM DOCK23 (50% U-15N,13C: 50% unlabeled): 100mM phosphate buffer NA: trace amounts of sodium azide, AEBSF protease inhibitor cocktail and TSP 1H shift reference: 90% H2O, 10% D2O	90% H2O/10% D2O

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on a total of 1754 restraints: 1618 NOE-derived distance restraints, 78 dihedral angle restraints, 58 distance restraints from hydrogen bonds.	Azara

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	7
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy. Intermolecular contacts were obtained from an X-filtered NOESY experiment on a mixed-labeled sample.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Azara	1.0	Boucher
2	data analysis	ANSIG	3.3	Kraulis
3	structure solution	CNS	1.0	Brunger
4	refinement	CNS	1.0	Brunger

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.