Experiment: 2AKL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1mM pa0128, U-15N,13C: 400 mM NaCl, 20 mM Na2PO4, 1 mM Benzamidine, 15 mM DTT, 20 uM ZnSO4, 0.01% NAN3, 95% H2O, 5% D2O	95% H2O/5% D2O	400 mM NaCl, 20 mM Phosphate buffer	6.5	ambient	298
2	3D_13C-separated_NOESY	400 mM NaCl, 20 mM Phosphate buffer	6.5	ambient	298
3	J modulated HSQC for RDC	400 mM NaCl, 20 mM Phosphate buffer	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	2448 NOE derived distance restraints, 132 torsion angle restraints, 62 RDC restraints	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio, F.
2	data analysis	Sparky	3.106	Goddard,T.D. and Kneller,D. G.
3	structure solution	CYANA	2.1	Gunter, P.
4	refinement	CNS	1.1	Brunger, A. T. et al

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.