Experiment: 6LKF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	0.6 mM [U-13C; U-15N] AcrIIA5, 20 mM tris, 500 mM NaCl	90% H2O/10% D2O	500 mM	7.4	1 atm	298	Bruker AVANCE II 800
2	3D CBCA(CO)NH	0.6 mM [U-13C; U-15N] AcrIIA5, 20 mM tris, 500 mM NaCl	90% H2O/10% D2O	500 mM	7.4	1 atm	298	Bruker AVANCE II 800
3	3D 1H-15N NOESY	0.6 mM [U-13C; U-15N] AcrIIA5, 20 mM tris, 500 mM NaCl	90% H2O/10% D2O	500 mM	7.4	1 atm	298	Bruker AVANCE II 900
4	3D 1H-13C NOESY aliphatic	0.6 mM [U-13C; U-15N] AcrIIA5, 20 mM tris, 500 mM NaCl	90% H2O/10% D2O	500 mM	7.4	1 atm	298	Bruker AVANCE II 900
5	3D 1H-13C NOESY aromatic	0.6 mM [U-13C; U-15N] AcrIIA5, 20 mM tris, 500 mM NaCl	90% H2O/10% D2O	500 mM	7.4	1 atm	298	Bruker AVANCE II 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	900
2	Bruker	AVANCE II	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	PIPP		Garrett
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.