A Searchable Database of Crystallization Cocktails in the PDB: Analyzing the Chemical Condition Space is a dataset published in Patterns (2020). On theSindex it has a DataRank of 0.747, placing it in the top 27% of the data-sharing corpus. It has been cited 13 times, with 8 citing works in its 1-hop citation network. Its calibrated FAIR score is 60/100.
Ranks in the top 27% for downstream scientific impact
Linked data & code
DataRank reads this dataset's downstream impact straight off the citation graph — no black box, no proprietary weighting. How is this computed?
FAIR checklist signals are shown for context only and do not affect DataRank scoring.
Full FAIR picture · advisory
The headline score is computed from the scored criteria — the fact-shaped checks (a repository, an accession, a licence) that two independent models agree on. The advisory criteria below are real FAIR guidance but rest on judgment calls that models read differently, so they inform without moving the number.
“https://github.com/Hauptman-Woodward/crystallizationDatabase/tree/master/Structures”
The paper provides a URL for the data on GitHub, which is not a persistent identifier scheme (DOI, Handle, ARK, or repository accession).
RDA-F1-01D — FAIR Data Maturity Model: 'Data is identified by a persistent identifier' (priorit · RDA-F1-02D — FAIR Data Maturity Model: 'Data is identified by a globally unique identifier' · FsF-F1-02D — F-UJI/FAIRsFAIR: 'Data is assigned a persistent identifier'
“https://github.com/Hauptman-Woodward/crystallizationDatabase”
The data are hosted on GitHub, which is a code repository but not a dedicated data repository listed in re3data/FAIRsharing.
RDA-F4-01M — FAIR Data Maturity Model: metadata is offered so it can be harvested and indexed ( · NIH DMS Policy Element 4 (NOT-OD-21-014) — name the repository where data will be archived · NSTC Desirable Characteristics of Data Repositories (2022) — 'Long-Term Sustainability', 'Reten
“https://github.com/Hauptman-Woodward/crystallizationDatabase/tree/master/Structures”
The dataset's identifier appears only in the body text (the data availability statement and methods) and not as a reference-list entry.
FORCE11 Joint Declaration of Data Citation Principles (2014) — data should be cited as a first- · RDA-F3-01M — metadata clearly and explicitly includes the identifier of the data it describes · FsF-F3-01M — F-UJI: 'Metadata includes the identifier of the data it describes'
Advisory · not in the published score
The statement points to a GitHub repository (a public repository) and supplementary files, which is a link to archived data. [downgraded to 'partial' — no verifiable quote from the paper] [majority verdict 'partial' (2/4 passes agreed)]
Colavizza, Hrynaszkiewicz, Staden, Whitaker & McGillivray (2020), 'The citation advantage of li · Springer Nature research data policy — Data Availability Statements: standard statement templat · RDA-F3-01M — metadata clearly and explicitly includes the identifier of the data it describes
“Table 1 Subset of CDD Data Matrix”
The paper includes a table (Table 1) that itemises the data matrix variables (PDB IDs and chemical compounds), serving as an itemised inventory. [majority verdict 'yes' (3/4 passes agreed)]
RDA-F2-01M — 'Rich metadata is provided to allow discovery' (priority Essential) · FsF-F2-01M — F-UJI: 'Metadata includes descriptive core elements to support data findability' · FsF-R1-01MD — F-UJI: 'Metadata specifies the content of the data'
“Code and script annotations generated for extracting the data from the PDB are available at https://github.com/Hauptman-Woodward/crystallizationDatabase”
The paper provides a public GitHub repository and supplementary files with no stated precondition for access.
RDA-A1.1-01D — 'Data is accessible through a free access protocol' · FsF-A1-01M — F-UJI: 'Metadata contains access level and access conditions of the data' · NSTC Desirable Characteristics of Data Repositories (2022) — 'Free and Easy Access'
Advisory · not in the published score
“we have provided flat file dataset versions of the CDD and the CDD-Kelvin data used in the analyses here ( Data S1 and S2 )”
The paper describes the action of providing the data but does not apply an explicit access-level label such as 'open access' or 'restricted access' to the data itself.
FsF-A1-01M — F-UJI: 'Metadata contains access level and access conditions of the data' · RDA-A1-01M — metadata contains information to enable the user to get access to the data · COAR Controlled Vocabularies — Access Rights v1.0 (open / embargoed / restricted / metadata-onl
The data are derived from the PDB and are not sensitive or human-subject; no gatekeeper is mentioned.
NIH Genomic Data Sharing Policy (NOT-OD-14-124) — controlled-access via a Data Access Committee · RDA-A1.2-01D — 'Data is accessible through an access protocol that supports authentication and · NIH DMS Policy Element 5 (NOT-OD-21-014) — Access, Distribution, or Reuse Considerations (conse
“we plan to maintain this software and to update it as needed, as well as updating the parsed dataset links on a regular basis”
The paper commits to updating the data links but does not specify a retention period or permanent archival guarantee. [majority verdict 'partial' (3/4 passes agreed)]
NIH DMS Plan Element 4 (NOT-OD-21-014) — Data Preservation, Access, and Associated Timelines · NSTC Desirable Characteristics (2022), Organizational Infrastructure: 'Retention Policy' · RDA-A2-01M — 'Metadata is guaranteed to remain available after data is no longer available'
“Data S1. CSV File Containing the CDD Dataset”
The dataset is provided in CSV format, which is an open, community-standard format. [majority verdict 'yes' (3/4 passes agreed)]
FsF-R1.3-02D — F-UJI: 'Data is available in a file format recommended by the target research co · RDA-R1.3-02D — data is expressed in a machine-understandable community standard · RDA-I1-01D — data uses a knowledge representation expressed in a standardised format
Advisory · not in the published score
No community standard (e.g., MIAME, ISA-Tab, ontology) is named for the data; the paper uses a custom dictionary. [majority verdict 'no' (3/4 passes agreed)]
RDA-R1.3-01M — 'Metadata complies with a community standard' (priority Essential) · RDA-R1.3-01D — 'Data complies with a community standard' · RDA-I2-01M — '(Meta)data use vocabularies that follow FAIR principles'
“1KHK”— not found in the paper; verdict downgraded
The paper includes PDB accession numbers (e.g., 1KHK) for structures it analyses, which are identifiers for resources other than the paper's own dataset. [downgraded to 'no' — no verifiable quote from the paper] [majority verdict 'no' (2/4 passes agreed)]
RDA-I3-01M — '(meta)data include references to other (meta)data' · RDA-I3-03M — 'metadata includes qualified references to other metadata' · FsF-I3-01M — F-UJI: 'Metadata includes links between the data and its related entities'
No licence is stated for the data; the article's CC BY-NC-ND license applies to the article only. [majority verdict 'no' (2/4 passes agreed)]
RDA-R1.1-01M — 'Metadata includes information about the licence under which the data can be reu · RDA-R1.1-02M — 'Metadata refers to a standard reuse licence' · RDA-R1.1-03M — 'Metadata refers to a machine-understandable reuse licence'
“as of December 9, 2019”
The paper identifies the data snapshot by a date (December 9, 2019) rather than a version token.
DataCite Metadata Schema 4.6 — the 'Version' property · RDA-R1.2-01M — provenance information (which version was used is provenance) · NSTC Desirable Characteristics of Data Repositories (2022) — 'Provenance', 'Retention Policy'
“https://github.com/Hauptman-Woodward/crystallizationDatabase”
The paper provides a machine-resolvable GitHub repository URL for the custom code, satisfying a code locator.
NIH DMS Policy Element 2 (NOT-OD-21-014) — 'Related Tools, Software and/or Code' · FAIR4RS Principles v1.0 (Chue Hong et al., 2022; RDA/FORCE11/ReSA) — FAIR Principles for Resear · FORCE11 Software Citation Principles (Smith, Katz & Niemeyer, 2016, PeerJ CS 2:e86)
“R24-GM124135”
The paper includes a specific grant number (R24-GM124135) from the National Institutes of Health.
DataCite Metadata Schema 4.6 — 'FundingReference' property (funderName, funderIdentifier, award · Crossref Funder Registry — canonical funder identifiers for funding metadata · RDA-F2-01M — rich metadata provided to allow discovery (funding is part of the descriptive reco
Advisory · not in the published score
“Crystallization details were downloaded with Python 42 using the PDB API server”— not found in the paper; verdict downgraded
The text names specific software (Python, DSSP) used to produce the data. [downgraded to 'partial' — no verifiable quote from the paper] [majority verdict 'partial' (2/4 passes agreed)]
RDA-R1.2-01M — 'Metadata includes provenance information according to community- specific standa · FsF-R1.2-01M — F-UJI: 'Metadata includes provenance information about data creation or generati · W3C PROV-O (W3C Recommendation, 2013) — the entity/activity/agent model of provenance
“Table 1 Subset of CDD Data Matrix”
Variable-level definitions are provided inside the article in a table, but no documentation object (e.g., README) is stated to accompany the data. [majority verdict 'partial' (3/4 passes agreed)]
RDA-R1-01M — '(Meta)data are richly described with a plurality of accurate and relevant attribu · FsF-R1-01MD — F-UJI: 'Metadata specifies the content of the data' · NIH DMS Policy Element 3 (NOT-OD-21-014) — Standards (documentation and metadata to accompany t
Calibrated FAIR score — a parallel quality metric, independent of the DataRank citation score. See the full evaluation →
Base Score Contribution
0.396
From this paper's citation signal
Citation Network Contribution
0.352
From 6 citing papers with measurable signal
Ranked by each citer's contribution to N(p) — log1p(Cq) divided by its reference count — out of 8 citers.
NIGMS NIH HHS
Grant: R24 GM124135
National Institutes of Health
Grant: R24-GM124135
National Institutes of Health
Grant: 1R24GM124135-01
Community Crystallization Resource for Biological Macromolecules
Seymour H. Knox Foundation
Hauptman-Woodward Medical Research Institute
FWCI
0.73
Citation Percentile
0.6%
Citation Trend
Fields of Study
Keywords
Sensible_Structures Data v.2
Sensible_Structures Data v.2
Sensible_Structures Data