Published October 10, 2022 | Version v1

Synthetic single particle cryo-EM dataset of the SARS-CoV-2 spike protein

Authors/Creators

Description

PDBs were generated using molecular dynamics.
See DESRES_README.txt for more details on molecular dynamics simulation.
PDBs were converted to volumetric data using EMAN2.
The image stack contains 100 000 projection images each 
of the 10 states (see PDBs), at an SNR of 1/10 in the following order:

state00 (closed)
state01 (closed)
state02 (closed)
state10 (intermediate)
state11 (intermediate)
state12 (intermediate)
state13 (intermediate)
state20 (open)
state21 (open)
state22 (open)

Projections were made using relion_project. 
  White gaussian noise with standard deviation 1.0
  CTF multiplied signal
  High signal-to-noise ratio
  Image size 96x96x96
  
MRC-files used for the projections not included, but can be generated using the PDB files.
Final RELION reconstruction resolution is 5.33334 Angstrom (Nyqvist is at 5.33334).

Command line for RELION reconstruction:
relion_refine_mpi --o refine3d/run --auto_refine --split_random_halves --i rot_trans_ctf_noise/stack.star --ref pdb2mrc/state21.mrc --ini_high 20 --dont_combine_weights_via_disc --preread_images --pool 30 --pad 2 --ctf --particle_diameter 130 --flatten_solvent --zero_mask --oversampling 1 --healpix_order 2 --auto_local_healpix_order 4 --offset_range 5 --offset_step 2 --low_resol_join_halves 40 --norm --scale --j 2 --gpu --fristiter_cc --grad 

This dataset is generated as a testbed for cryo-EM heterogeneity analysis.

Files

Files (3.4 GB)

Name Size
md5:03905b211af727635e8b7747b3b1c1ab
3.4 GB Download

Additional details

Funding

European Commission
EM-PRIOR - Single Particle Cryo-EM Reconstruction with Convolutional Neural Networks 895412