DEMO-EMol Results for job DOEM240575820

[Click on DOEM240575820_results.zip to download the tarball file including all results listed on this page]


Individual Chain Structures
Structure of chain 1
Download chain1.pdb
Structure of chain 2
Download chain2.pdb
Structure of chain 3
Download chain3.pdb
(By dragging your mouse on the images, you can rotate and zoom the structure)

Final Complex Models by DEMO-EMol
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Protein complex model
Model CC-score FSC-score Molprobity-score PDB file
1 0.56 0.52 1.78 Download model

Individual chain model
Chain ID CC-score FSC-score Molprobity-score PDB file
A 0.63 0.45 1.56 Download model
B 0.57 0.28 1.72 Download model
R 0.27 0.10 1.93 Download model

(a)The final complex model is selected based on energy from all models generated in the simulation.
(b)CC-score is the correlation coefficient score between experimental density and that probed from the model. It is computed as a weighted Pearson correlation by restricting the calculation to a specified region using a sigmoid-based mask. CC-score is typically in the range of [0,1], where an CC of higher value signifies a model with a high confidence and vice-versa.
(c)FSC score (Fourier Shell Correlation score) evaluates the reliability of the model by measuring its agreement with the experimental map, calculated up to the Nyquist limit. FSC ranges from -1 to 1, and the value close to 1 indicates a high degree of reliability of the model.
(d)The MolProbity score is a quantitative metric that combines various geometric and stereochemical validation parameters into a single value. It assesses how well a structure conforms to expected molecular geometry and helps identify potential errors in structural models, with lower scores indicating higher structural quality.

Residue CC-score of Final model

The x-axis of the chain score plot denotes the original residue index. Gaps in the plot correspond to missing residue information in the input structure.


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