Mapping the interaction surface between CaVβ and actin and its role in calcium channel clearance

HADDOCK protein-protein docking data for the CaVβ/F-actin complex models reported in "Mapping the interaction surface between CaVβ and actin and its role in calcium channel clearance".

The dataset is divided in four different folders:

Cavbeta2: data for the docking between dimeric actin (PDB 5OOE) and CaVβ2 (PDB 5V2P) using XL-MS-derived distance restraints 

Cavbeta4: data for the docking between dimeric actin (PDB 5OOE) and CaVβ4 (PDB 1VYV) using XL-MS-derived distance restraints 

Monomer: data for the control docking between monomeric actin (PDB 5OOE) and CaVβ2 (PDB 5V2P) using XL-MS-derived distance restraints 

Ab_initio: data for the control dockings between dimeric actin (PDB 5OOE) and CaVβ2 (PDB 5V2P) without XL-MS-derived distance restraints and using the ab initio options available in HADDOCK 2.4

Each of the Cavbeta folders (1-2) and the Monomer folder (3) contain:

- Inputs: 

HADDOCK run parameter file (job_params.json)

XL/MS-derived unambiguous distance restraints (unambig.tbl)

Bioinformatics-derived (CPORT and NACCESS) ambiguous distance restraints (ambig.tbl)

- Outputs:

Top 4 models of the selected HADDOCK cluster (cluster1_1.pdb, ..., cluster1_4.pdb)

Source data for the docking analyses presented in the Supplementary Information (Supplementary Figures 4, 6, 9, 13 and 14 and Supplementary Table 4)

The Ab_initio folder (4) contains:

- Input: 

HADDOCK run parameter files for each of the six control simulations presented in Supplementary Table 6 (job_params.json)

- Outputs:

Source data for the docking analyses presented in Supplementary Table 6

Model from control simulation 1 shown in Supplementary Figure 5