1Q5L

NMR structure of the substrate binding domain of DnaK bound to the peptide NRLLLTG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.66 mM DnaK(393-507); 3.3 mM NRLLLTG; 10 mM sodium phosphate buffer, pH 7.4	90% H2O/10% D2O	10 mM sodium phosphate	7.4	ambient	303
2	3D_15N-separated_NOESY	0.66 mM DnaK(393-507); 3.3 mM NRLLLTG; 10 mM sodium phosphate buffer, pH 7.4	90% H2O/10% D2O	10 mM sodium phosphate	7.4	ambient	303
3	H(C)CH_TOCSY	0.66 mM DnaK(393-507); 3.3 mM NRLLLTG; 10 mM sodium phosphate buffer, pH 7.4	90% H2O/10% D2O	10 mM sodium phosphate	7.4	ambient	303
4	(H)CCH_TOCSY	0.66 mM DnaK(393-507); 3.3 mM NRLLLTG; 10 mM sodium phosphate buffer, pH 7.4	90% H2O/10% D2O	10 mM sodium phosphate	7.4	ambient	303
5	15N FILTERED/EDITED NOESY	0.66 mM DnaK(393-507); 3.3 mM NRLLLTG; 10 mM sodium phosphate buffer, pH 7.4	90% H2O/10% D2O	10 mM sodium phosphate	7.4	ambient	303
6	13C FILTERED/EDITED NOESY	0.66 mM DnaK(393-507); 3.3 mM NRLLLTG; 10 mM sodium phosphate buffer, pH 7.4	90% H2O/10% D2O	10 mM sodium phosphate	7.4	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Bruker	AMX	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	2.6	varian
2	processing	VNMR	2.6	varian
3	processing	NMRPipe		Delaglio
4	data analysis	XEASY	3.2	Wuthrich
5	structure solution	ARIA/(CNS)	1.0	Nilges
6	refinement	ARIA/(CNS)	1.0	Nilges

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.