An easy method for retrieving atomic coordinates from CPK space-filling molecular models

✍ Scribed by Christoph De Haën; Eric Swanson; David C. Teller

• Publisher: Wiley (John Wiley & Sons)
• Year: 1976
• Tongue: English
• Weight: 469 KB
• Volume: 15
• Category: Article
• ISSN: 0006-3525
• DOI: 10.1002/bip.1976.360150915

✦ Synopsis

Abstract

Connectors for CPK space‐filling molecular models have been supplemented with pointed steel wires (ϕ = 1.59 mm) of appropriate lengths and positions to represent atomic bonds. For illustration purposes, the polypeptide backbone of glucagon was equipped with such wire‐core connectors and given a possible conformation. The molecular model was packed into a cubic box and, using a clinical instrument, X‐ray films were taken from three orthogonal directions. Atomic coordinates on the films were then corrected to real‐space coordinates.

This method for retrieving atomic coordinates from space‐filling models of modium‐sized polypeptides is easy and can be done wih equipement available everywhere. Coordinates obtained in this way should be useful as starting points for energy minimization, for the calculation of frictional coefficients, and in attempts to solve crystal structures by X‐ray diffraction, using molecular replacement methodology.