1RHW

The solution structure of the pH-induced monomer of dynein light chain LC8 from Drosophila

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 15N-NOESY, 13C-NOESY	0.8-1.4mM LC8 protein	50mM citrate phosphate, pH 3.0, 50mM NaCl, 1mM sodium Azide, 10%D20, 3% glycerol	50mM NaCl	3.0	ambient	303
2	H/D EXCHANGE	0.8-1.4mM LC8 protein	50mM citrate phosphate, pH 3.0, 50mM NaCl, 1mM sodium Azide, 10%D20, 3% glycerol	50mM NaCl	3.0	ambient	303
3	HNHA	0.8-1.4mM LC8 protein	50mM citrate phosphate, pH 3.0, 50mM NaCl, 1mM sodium Azide, 10%D20, 3% glycerol	50mM NaCl	3.0	ambient	303
4	2D TOCSY, NOESY, COSY and CT-HSQC	0.8-1.4mM LC8 protein	50mM citrate phosphate, pH 3.0, 50mM NaCl, 1mM sodium Azide, 10%D20, 3% glycerol	50mM NaCl	3.0	ambient	303
5	backbone TR experiments	0.8-1.4mM LC8 protein	50mM citrate phosphate, pH 3.0, 50mM NaCl, 1mM sodium Azide, 10%D20, 3% glycerol	50mM NaCl	3.0	ambient	303
6	3D TOCSYS	0.8-1.4mM LC8 protein	50mM citrate phosphate, pH 3.0, 50mM NaCl, 1mM sodium Azide, 10%D20, 3% glycerol	50mM NaCl	3.0	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	DMX	750
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	the structures are based on a total of 1129 restraints, 939 are NOE-derived distance constraints, 122 dihedral angle restraints,68 (2 per hydrogen bond) distance restraints from hydrogen bonds. STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING AUTOSTRUCTURE with DYANA.	Felix

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	56
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix	97	Accelerys
2	processing	NMRPipe	2.1	Delaglio
3	data analysis	AutoAssign	1.9	Zimmerman
4	refinement	AutoStructure	1.1.2	Huang, Montelione
5	refinement	DYANA	1.5	Guntert

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.