Updated README
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README.md
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>>> import datasets
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### Load model datasets
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>>> import datasets
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### Load datasets
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To load one of the `PRIDE_Crosslinking_Archive` datasets, use `datasets.load_dataset(...)`
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>>> dataset = datasets.load_dataset(
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path = "RosettaCommons/PRIDE_Crosslinking_Archive",
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name = "data",
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data_dir = "data")['XL_all']
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## Dataset Details
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### Dataset Description
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This dataset is a curated collection of crosslinking mass spectrometry (XL-MS) identifications sourced from PRIDE submissions and transformed into a consistent tabular format. Each record represents a single crosslink observation annotated with:
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* Crosslinking reagent(e.g., DSS/BS3/DSBU, etc.)
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* Crosslink type (inter-chain vs intra-chain)
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* UniProt Accession IDs for each crosslinked protein
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* Residue positions for the linked sites
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* For intra-chain crosslinks, Cα-Cα distance, calculated from AlphaFold Database structures
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Alongside the full, merged table, the dataset includes inter/intra-chain splits, as well as per-crosslinker splits (one split per reagent). These splits should make it easy to analyze reagent-specific distance distributions and restraint behavior without additional filtering.
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Why AFDB distance mapping is included
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A large fraction of downstream XL-MS analysis involves asking whether observed links are structurally plausible under a given model and/or what they imply about conformational states. By projecting intra-chain links onto AFDB structures, this dataset provides a standardized starting point for:
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* Comparing distance distributions across reagents
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* Identifying long-distance outliers that may indicate flexible regions or alternate conformations
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* Generating restraint sets for integrative modeling and benchmarking
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## Uses
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This dataset is intended to be used as a benchmark/calibration set for integrative modeling workflows. Included crosslinks can be used as a constraint set to evaluate predicted or refined models (AlphaFold/AlphaLink/integrative models) by measuring what fraction of links fall below chosen distance thresholds.
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Long-distance outliers in this dataset can also be used to identify proteins/protein families in which contemporary structure prediction methods fail to recapitulate experimental observations.
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## Limitations
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This dataset does not contain all of the identified crosslinks in the PRIDE repository. Only links with valid UniProt identifiers were included in this set.
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### Source Data
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Crosslinks were obtained from the PRIDE Crosslinking Archive ([PRIDE](https://www.ebi.ac.uk/pride/archive/crosslinking))
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## Dataset Curator/Dataset Card Author
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Elijah Day (ehday@ucla.edu)
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