LRET-derived HADDOCK structural models describe the conformational heterogeneity required for processivity of the Mre11-Rad50 DNA damage repair complex

The Mre11-Rad50-Nbs1 protein complex is one of the first responders to DNA double strand breaks. Studies have shown that the catalytic activities of the evolutionarily conserved Mre11-Rad50 (MR) core complex depend on an ATP-dependent global conformational change that takes the macromolecule from an open, extended structure in the absence of ATP to a closed, globular structure when ATP is bound. We have previously identified an additional ‘partially open’ conformation using Luminescence Resonance Energy Transfer (LRET) experiments. Here, a combination of LRET and the molecular docking program HADDOCK was used to further investigate this partially open state and identify three conformations of ATP-bound MR in solution: closed, partially open, and open, which are in addition to the extended, apo conformation. These models are supported with mutagenesis and SAXS data that corroborate the presence of these three states and suggest a mechanism for the processivity of the MR complex along the..., LRET (fluorescence intensity vs time) lifetime data is in PTI FELIX32 format.
SAXS data from SYBLIS
ATP hydrolysis and exonuclease data is in Prism format.
, # Data from: LRET-derived HADDOCK structural models describe the conformational heterogeneity required for DNA cleavage by the Mre11-Rad50 DNA damage repair complex

[https://doi.org/10.5061/dryad.b2rbnzsrm](https://doi.org/10.5061/dryad.b2rbnzsrm)

## Description of the data and file structure

Lanthanide Resonance Energy Transfer (LRET) data used to calculate the models of the ATP-bound *P. furiosus* Mre11-Rad50 (MR) complex using HADDOCK rigid body docking of existing crystal structures.

### Files and variables

#### File: All_LRET_Data.zip

**Description:** Zip file containing two directories for data collected on the full length complex (UPDATED_FL_LRET_lifetimes_by_pair) and truncated nucleotide binding domain of Rad50 (UPDATED_NBD_LRET_lifetimes_by_pair). Within each of these directories are sub-directories for LRET lifetime data which are named based on the position (e.g., A66C) and the acceptor fluorophore (e.g., Bo or Cy3). LRET data are two column text files of time and fluo..., ,