Jmol/Visualizing large molecules: Difference between revisions
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However, [[biological unit]] assemblies generated from PDB files often exceed this limit by using redundant serial numbers for copied chains. Luckily, Jmol ignores the serial numbers in the PDB file, and can handle models with >100,000 atoms. | However, [[biological unit]] assemblies generated from PDB files often exceed this limit by using redundant serial numbers for copied chains. Luckily, Jmol ignores the serial numbers in the PDB file, and can handle models with >100,000 atoms. | ||
The largest PDB files in the [[Protein Data Bank]] are those containing multiple models of large molecules. Since the atom serial numbers start at 1 in each model, these can get very large. One of the largest is [[2ku2]], containing nearly one million atoms. It consists of fifty models (determined by solution [[NMR]]), each of which has seven chains and nearly 26,000 atoms. | The largest PDB files in the [[Protein Data Bank]] are those containing multiple models of large molecules. Since the atom serial numbers start at 1 in each model, these can get very large. An example is [[3ezb]], which contains 40 models (determined by solution [[NMR]]). Each model contains 5,323 atoms (including 2,694 hydrogen atoms); the 40 model file contains 212,920 atoms, and the PDB file is 16.5 megabytes in size. | ||
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One of the largest is [[2ku2]], containing nearly one million atoms. It consists of fifty models (determined by solution [[NMR]]), each of which has seven chains and nearly 26,000 atoms. | |||
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Revision as of 03:02, 1 January 2011
Some molecular models ("molecules") are so large that they will not fit within the default amount of computer memory allocated to Jmol (which is the default amount of memory allocated to java). While it is possible to increase the memory allocated to java, most users will not do this, and hence, will not be able to display, in Proteopedia or Jmol, molecules that exceed a certain size.
Strictly speaking, the format of PDB files is limited to 99,999 atoms in a single model, because there are only 5 columns allocated to atom serial numbers. 3cc2 is a model of a large ribosomal subunit containing 99,049 atoms (close to the limit for a single PDB file). Most likely it will display in Jmol when you go to that page.
However, biological unit assemblies generated from PDB files often exceed this limit by using redundant serial numbers for copied chains. Luckily, Jmol ignores the serial numbers in the PDB file, and can handle models with >100,000 atoms.
The largest PDB files in the Protein Data Bank are those containing multiple models of large molecules. Since the atom serial numbers start at 1 in each model, these can get very large. An example is 3ezb, which contains 40 models (determined by solution NMR). Each model contains 5,323 atoms (including 2,694 hydrogen atoms); the 40 model file contains 212,920 atoms, and the PDB file is 16.5 megabytes in size.