1BPR

NMR STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF DNAK, MINIMIZED AVERAGE STRUCTURE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCA	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
2	HN(CA)HA	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
3	HN(CO)CA	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
4	HA(CACO)NH	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
5	CP H(C)CCH-TOCSY	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
6	CP (H)CCH-TOCSY	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
7	CP (H)C(CCACO)NH-TOCSY	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
8	15N-RESOLVED NOESY-HSQC	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
9	13C RESOLVED NOESY-HMQC	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
10	4D 13C RESOLVED HMQC-NOESY-HSQC	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298
11	HNHA-J	H2O AND D2O		50 mM INORGANIC PHOSPHATE	7.0	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX500	500
2	Bruker	AMX600	600

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY AND RESTRAINED MOLECULAR DYNAMICS WITH SIMULATED ANNEALING	REFINEMENT DETAILS CAN BE FOUND IN THE REFERENCE CITED ABOVE	Discover

NMR Ensemble Information
Conformer Selection Criteria	TOTAL ENERGY
Conformers Calculated Total Number	100
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	THIS IS THE MEAN STRUCTURE

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Discover		MSI
2	structure solution	BIOSYM

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.