Experiment: 2KUI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.6mM [U-100% 15N] PknB_PASTA1234; 20mM sodium acetate; 95% H2O/5% D2O	95% H2O/5% D2O		4.6	ambient	283
2	3D 1H-15N TOCSY	0.6mM [U-100% 15N] PknB_PASTA1234; 20mM sodium acetate; 95% H2O/5% D2O	95% H2O/5% D2O		4.6	ambient	283
3	3D HNCA	0.6mM [U-100% 13C; U-100% 15N] PknB_PASTA1234; 20mM sodium acetate; 95% H2O/5% D2O	95% H2O/5% D2O		4.6	ambient	283
4	3D HN(COCA)CB	0.6mM [U-100% 13C; U-100% 15N] PknB_PASTA1234; 20mM sodium acetate; 95% H2O/5% D2O	95% H2O/5% D2O		4.6	ambient	283
5	3D HNCACB	0.6mM [U-100% 13C; U-100% 15N] PknB_PASTA1234; 20mM sodium acetate; 95% H2O/5% D2O	95% H2O/5% D2O		4.6	ambient	283
6	3D HNCO	0.6mM [U-100% 13C; U-100% 15N] PknB_PASTA1234; 20mM sodium acetate; 95% H2O/5% D2O	95% H2O/5% D2O		4.6	ambient	283
7	3D HNCACO	0.6mM [U-100% 13C; U-100% 15N] PknB_PASTA1234; 20mM sodium acetate; 95% H2O/5% D2O	95% H2O/5% D2O		4.6	ambient	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
2	Bruker	AVANCE III	500

NMR Refinement
Method	Details	Software
restrained molecular dynamics in a hydrated environment	like RECOORD database; THIS ENTRY IS BUILT FROM 3 PKNB PASTA MODULES (ENTRIES 2KUD, 2KUE AND 2KUF).	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	28
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2

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.