Supplementary Data for: "Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase"

This data set contains files related to the article "Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase" by Beatriz Piniello, Javier Macías-León, Shun Miyazaki, Ana García-García, Ismael Compañón, Mattia Ghirardello, Víctor Taleb, Billy Veloz, Francisco Corzana, Atsushi Miyagawa, Carme Rovira and Ramón Hurtado-Guerrero.

Description of the files:

Simulation data:

- classical_md_simulations.zip: includes the inputs and initial and final structures of the classical MD simulation of AaNGT in complex with UDP-Glc and peptide, for both Asn3 in amide and imidic acid form.

- qmmm_simulations.zip: includes the inputs for equilibration and metadynamics, and the initial structure extracted from the classical MD. Other relevant structures included in the directories of the pertinent figures (see below). Also includes plots of the CVs for each of the metadynamics.

Data related to the figures in the manuscript (data from the plots is in the Source Data file included with the manuscript):

- Figure_4.zip: PDB file of the structure shown.

- Figure_5.zip: PDB files of the structures shown (MC, TS and P, (already uploaded in v1) and FES file.

- Figure_S6.zip: PDB files of the structures shown (MC, TS and P).

- Figure_S7.zip: PDB files of the structures shown (MC, TS and P) for both simulations, and their respective FES files.

- Figure_S9.zip: PDB file of the structure shown (computational only). It is the same as the structure shown in Figure 8.

- Figure_S11.zip: PDB file of the structure shown.

- Table_S3.zip: Excel file with the data to obtain the table. TS is given as a single structure in the table and thus not included in the file.

More data can be made available upon reasonable request.