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The study of the molecular structure of biological macromolecules and how that structure relates to their function.
2
votes
Accepted
How do you turn a minimal CIF description into a complete one?
Not quite as ideal as I had hoped, but it works:
Get and install CCP4.
Obtain minimal CIF file from PDB or elsewhere. Save to some folder easy to get at with the console.
Launch console and cd to f …
9
votes
Accepted
Can protein structure be determined by X-Ray Diffraction in a single image?
You cannot solve a structure with a single frame, even with perfect diffraction.
The reason you need images over a large swath of angles is because the diffraction pattern is also in three dimensions …
5
votes
Accepted
How can I pare down a PDB file in Python to only include specific residues?
ProDy works quite well, especially from within an existing Python script.
The following code takes an existing PDB file, performs some selection query on it, then saves it to another file.
import …