Dataset Open Access
High quality protein residues: top2018 mainchain-filtered residues
Williams, Christopher;
Richardson, David;
Richardson, Jane
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"description": "<p>Introduction<br>\n--------------------------------------------------------------------------------<br>\nThis directory contains files from the top2018 dataset by the Richardson Lab at Duke University.</p>\n\n<p>These are high-quality residues from high-quality, low redundancy protein chains in the PDB.</p>\n\n<p>This dataset is quality-filtered on mainchain atoms. For the full-residue filtered set, see https://doi.org/10.5281/zenodo.5115232</p>\n\n<p>The accompanying publication is:<br>\nWilliams, C. J., Richardson, D. C., & Richardson, J. S. (2021). The importance of residue\u2010level filtering, and the Top2018 best\u2010parts dataset of high\u2010quality protein residues. Protein Science. http://doi.org/10.1002/pro.4239</p>\n\n<p>Usage recommendations<br>\n--------------------------------------------------------------------------------<br>\nProtein residues that fail the filtering criteria described below have been removed from the files. As a result, these files can be considered pre-filtered and will return only results for residues of good model quality with supporting experimental data. As long as the question concerns mainchain protein atoms, these files should be usable as is. There is a separate version that has been filtered on all atoms that is suitable for sidechains.</p>\n\n<p>The top2018 contains several different levels of homology clustering (30%, 50%, 70%, 90%) to ensure nonredundant datasets. The 70% homology level is a reliable default. These chains are listed in top2018_chains_hom70_mcfilter_60pct_complete.txt and found in top2018_pdbs_mc_filtered_hom70.tar.gz</p>\n\n<p>Files are organized in subdirectories based on the first two letters of their PDB ids. The included python script sample_file_loop.py may aid in accessing the directory structure.</p>\n\n<p>Files already contain hydrogens added by Reduce. NQH flips have been performed to ensure that these are the best versions of these structures.</p>\n\n<p>top2018_metadata_mc_filtered.csv contains information on release date, resolution, and validation scores for each file.</p>\n\n<p>top2018_passrates_mc_filtered.csv contains information on how many protein residues from the original chain passed the quality filters.</p>\n\n<p><br>\nHomology sets:<br>\n--------------------------------------------------------------------------------<br>\nUsing sequence homology clusters provided by the RCSB PDB, for each homology cluster, the best chain was selected for inclusion in the dataset. This ensures minimal sequence/structural redundancy.</p>\n\n<p>The top2018 is available at several different levels of homology clustering, which may be appropriate to different uses. Lists of the included chains at each homology level are included in this distribution.</p>\n\n<p>Lower homology numbers mean less redundancy, but fewer total chains in the dataset.</p>\n\n<p>For general use, ***we recommend the 70% homology set*** as a good balance between inclusivity and variety. This list is given in the file top2018_chains_hom70_mcfilter_60pct_complete.txt</p>\n\n<p><br>\nUsage caveats:<br>\n--------------------------------------------------------------------------------<br>\nThese files are incomplete. They are single chains from structures that may have had multiple chains. Residues that fail the filtering criteria have been removed. Programs with strong requirements for completeness or uninterrupted chains should be used with care. Chain completeness and fragmentation statistics are available in top2018_passrates_mc_filted.csv and in USER records at the end on each .pdb file.</p>\n\n<p>All header information from the original structure has been preserved. This includes information about chains and residues no longer present in the file.</p>\n\n<p>All ligands and waters associated with the chain have been preserved without filtering. Robust ligand filtering is beyond the scope of this dataset. Trust the ligands at your own discretion.</p>\n\n<p>Sidechain atoms beyond CB have not been considered in the filtering. However, all sidechains have been included for residues that passed the mainchain filters. DO NOT use this set of files for serious questions involving sidechains. See our all-atom filtered dataset instead.</p>\n\n<p><br>\nFiltering criteria: Chain level<br>\n--------------------------------------------------------------------------------<br>\nChain is protein<br>\nReleased on or before Dec 31, 2018<br>\nResolution < 2.0<br>\nMolProbity Score < 2.0<br>\n<3% residues have cbeta deviations<br>\n<2% residues have covalent bond length outliers<br>\n<2% residues have covalent bond geometry outliers</p>\n\n<p>Using sequence homology clusters provided by the RCSB PDB, for each homology cluster, the chain with the best (lowest) average of Resolution and MolProbity Score was selected.</p>\n\n<p><br>\nFiltering criteria: Residue level<br>\n--------------------------------------------------------------------------------<br>\nEven excellent structures usually contain some poorly-resolved regions. Residue-level filtering helps avoid including these regions in otherwise high-quality data</p>\n\n<p>Mainchain atoms are defined as N, CA, C, O, CB.<br>\nNote that CB is included, since its ideal position is defined by the other mainchan atoms.</p>\n\n<p>All mainchain atoms in a residue:<br>\nBfactor <= 40<br>\nReal-space correlation coefficient (rscc) >= 0.7<br>\n2Fo-Fc map value >= 1.2</p>\n\n<p>Additionally, residues are not allowed to have:<br>\nCovalent geometry outliers<br>\nSteric overlaps or "clashes", as per Probe<br>\nAlternate conformations</p>\n\n<p><br>\nChain Completeness criteria<br>\n--------------------------------------------------------------------------------<br>\nChains which lost >40% of their residues during filtering were dropped from this dataset. All chains present here are at least 60% complete.</p>\n\n<p><br>\nFiltering doumentation<br>\n--------------------------------------------------------------------------------<br>\nEach file documents its pruned and included residues with USER records. These include self-documenting USER DOC lines as follow:<br>\nUSER DOC Lines marked with USER DEL list residues pruned by<br>\nUSER DOC quality filtering.<br>\nUSER DOC Format is chain:resseq:icode:reason_for_pruning<br>\nUSER DOC Reasons for pruning are abbreviated as 1-letter codes: bcmgoa<br>\nUSER DOC b=bfactor, c=real space correlation, m=2Fo-Fc mapvalue<br>\nUSER DOC g=geometry outlier, o=steric overlap, a=alternate conformations<br>\nUSER DOC Lines marked USER INC list the uninterrupted fragments of structure<br>\nUSER DOC still included after pruning by quality filtering<br>\nUSER DOC Format is chain1:resseq1:icode1:chain2:resseq2:icode2:fragment_length<br>\nUSER DOC where 1 is the first and 2 the last residue of the fragment<br>\nUSER DOC Line marked with USER PCT gives statistics for structure completeness</p>\n\n<p>Version history<br>\n--------------------------------------------------------------------------------<br>\nVersion 0.9 10.5281/zenodo.4626150 Mar 21, 2021<br>\nInitial version</p>\n\n<p>Version 1.0 10.5281/zenodo.5115075 Jul 19, 2021<br>\nSplit into 30, 50, 70, and 90% homology sets</p>\n\n<p>Version 2.0<br>\nSet case of filenames to unambiguous standard: all lowercase except L</p>\n\n<p>Version 2.01</p>\n\n<p>Added missing chain list for recommended hom70 set</p>",
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- Publication date:
- July 19, 2021
- DOI:
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- License (for files):
- Creative Commons Attribution 4.0 International