2M55 | pdb_00002m55

NMR structure of the complex of an N-terminally acetylated alpha-synuclein peptide with calmodulin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	600 uM [U-99% 13C; U-99% 15N] calmodulin, 600 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion	95% H2O/5% D2O		6.36	ambient	310
2	3D 1H-15N NOESY	700 uM [U-13C; U-15N]-Met,Val,Phe,Gly,Leu,Ala alpha-synuclein, 700 uM calmodulin, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 0.1% sodium azide	95% H2O/5% D2O		6.36	ambient	310
3	3D 1H-13C NOESY aliphatic	600 uM [U-99% 13C; U-99% 15N] calmodulin, 600 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion	95% H2O/5% D2O		6.36	ambient	310
4	2D 1H-13C HSQC aromatic	600 uM [U-99% 13C; U-99% 15N] calmodulin, 600 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion	95% H2O/5% D2O		6.36	ambient	310
5	3D 1H-13C NOESY aliphatic	700 uM [U-13C; U-15N]-Met,Val,Phe,Gly,Leu,Ala alpha-synuclein, 700 uM calmodulin, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 0.1% sodium azide	95% H2O/5% D2O		6.36	ambient	310
6	3D 1H-13C NOESY aromatic	700 uM [U-13C; U-15N]-Met,Val,Phe,Gly,Leu,Ala alpha-synuclein, 700 uM calmodulin, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 0.1% sodium azide	95% H2O/5% D2O		6.36	ambient	310
7	2D 1H-15N HSQC	600 uM [U-99% 13C; U-99% 15N] calmodulin, 600 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion	95% H2O/5% D2O		6.36	ambient	310
8	2D 1H-15N HSQC	700 uM [U-13C; U-15N]-Met,Val,Phe,Gly,Leu,Ala alpha-synuclein, 700 uM calmodulin, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 0.1% sodium azide	95% H2O/5% D2O		6.36	ambient	310
9	2D 1H-15N HSQC	150 uM [U-99% 13C; U-99% 15N] calmodulin, 150 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 10 mg/mL Pf1 phage	95% H2O/5% D2O		6.36	ambient	310
10	2D 1H-13C HSQC aliphatic	600 uM [U-99% 13C; U-99% 15N] calmodulin, 600 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion	95% H2O/5% D2O		6.36	ambient	310
11	2D 1H-13C HSQC aromatic	600 uM [U-99% 13C; U-99% 15N] calmodulin, 600 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion	95% H2O/5% D2O		6.36	ambient	310
12	2D 1H-13C HSQC aliphatic	700 uM [U-13C; U-15N]-Met,Val,Phe,Gly,Leu,Ala alpha-synuclein, 700 uM calmodulin, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 0.1% sodium azide	95% H2O/5% D2O		6.36	ambient	310
13	2D 1H-13C HSQC aromatic	700 uM [U-13C; U-15N]-Met,Val,Phe,Gly,Leu,Ala alpha-synuclein, 700 uM calmodulin, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 0.1% sodium azide	95% H2O/5% D2O		6.36	ambient	310
14	2D 1H-13C HSQC aliphatic	150 uM [U-99% 13C; U-99% 15N] calmodulin, 150 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion, 10 mg/mL Pf1 phage	95% H2O/5% D2O		6.36	ambient	310
15	3D CBCA(CO)NH	600 uM [U-99% 13C; U-99% 15N] calmodulin, 600 uM alpha-synuclein, 50 mM MES, 100 mM potassium chloride, 3 mM calcium ion	95% H2O/5% D2O		6.36	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		X-PLOR NIH

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	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 R01GM157729.