cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.14847695
title: Programmable gene insertion in human cells with a laboratory-evolved CRISPR-associated transposase

description: Abstract

Programmable gene integration in human cells has the potential to enable mutation-agnostic treatments for loss-of-function genetic diseases and facilitate many applications in the life sciences. CRISPR-associated transposases (CASTs) catalyze RNA-guided DNA integration but thus far demonstrate minimal activity in human cells. Using phage-assisted continuous evolution (PACE), we identified CAST variants with ≥200-fold average improved integration activity. The evolved CAST system (evoCAST) achieves ~10-30% integration efficiencies of kilobase-size DNA cargoes in human cells across 14 tested genomic target sites, including safe harbor loci, sites used for immunotherapy, and genes implicated in loss-of-function diseases, with undetected indels and low levels of off-target integration. Collectively, our findings establish a platform for the laboratory evolution of CASTs and advance a versatile system for programmable gene integration in living systems.
description: Description of files uploaded

Off-target_ATAC_code.zip: Compressed folder of python/bash scripts used to calculate ATAC scores of off-target evoCAST integration events, and perform bootstrap analysis (fig. S25D)

HTS-IntegrationEfficiencyScript.zip: Compressed folder of script used to analyze integration efficiencies for CAST using HTS data, adapted from Lampe, et al. NBT 2023. Script also calculates distribution of T-RL insertion sites.

240111_1921_xSL0283.ncf: Raw flow-cytommetry data of TnsB-VP64 reporter assay (fig. S18, A and B). Example gating shown in Lampe, et al. NBT 2023.

240111_1921_xSL0283_Heat Map1.csv: CSV file of tdTomato MFI for TnsB-VP64 reporter assay (fig. S18, A and B). Example gating shown in Lampe, et al. NBT 2023.

220713_QCascade-structure-AF2.cxs: Chimera session of AlphaFold2-predicted PseQCascade (fig. S21A, C, and D).

PseTnsAB-STC.pse: PyMOL session of AlphaFold3-predicted PseTnsAB strand-transfer complex (Fig. 3E, figs. S16 and S18C).

PseTnsC7-DNA.pse: PyMOL session of AlphaFold3-predicted PseTnsC heptamer and target DNA (fig. S8).

PseTnsC7-TnsBhook.pse: PyMOL session of AlphaFold3-predicted PseTnsC heptamer in complex witih a PseTnsB C-terminal hook (Fig. 3F).

All ".ddpcrone" and "WellAnnotations.xlsx" files: Raw ddPCR files (.ddpcrone) for Fig. 5A and 5I, representative of ddPCR data throughout study. Well identities and efficiency calculations are in the ".xlsx" file. Figures S5 and S6 discuss ddPCR quantitation in depth.

ExampleGating-figS25H.ai and figS25H-flowquantitation.xlsx: Example flow cytometry gating (.ai) and % mCherry+ values (.xlsx) for off-target integration reporter assay (fig. S25H).

FigS18D_Western.jpg: Uncropped western blot image for fig. S18D.

UDiTaS analysis scripts are in the linked GitHub repository (https://github.com/sternberglab/Witte_Lampe_Eitzinger_et_al_2024)
DOI: 10.15468/dl.tyxv7j
title: Occurrence Download

description: A dataset containing 1102 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Sterculia pruriens (Aubl.) K.Schum."
 ]
}

 The dataset includes 1102 records from 91 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000389-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.j7g7f5
title: Occurrence Download

description: A dataset containing 199 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Year is greater than or equal to 1981",
 "Year is less than or equal to 2010",
 "HasCoordinate is true",
 "Country is United Kingdom of Great Britain and Northern Ireland",
 "VerbatimScientificName is Sphagnum warnstorfii",
 "BasisOfRecord is Human Observation",
 "CoordinateUncertaintyInMeters is less than or equal to 1000"
 ]
}

 The dataset includes 199 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000391-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.prt8ya
title: Occurrence Download

description: A dataset containing 12 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Canadian Museum of Nature Fish Collection",
 "Geometry POLYGON((-73.95665 45.39505,-73.91663 45.45753,-73.86657 45.47997,-73.83785 45.51589,-73.88224 45.53141,-73.94177 45.52052,-74.00307 45.47626,-74.08944 45.46337,-74.0786 45.43791,-74.04681 45.41755,-74.01257 45.4288,-74.02542 45.39533,-73.95665 45.39505))",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 12 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000392-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z4x9xb
title: Occurrence Download

description: A dataset containing 44261 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "TaxonKey is Erechtites Raf."
 ]
}

 The dataset includes 44261 records from 530 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000393-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15738910
title: Data for Diamond & Boss, "Conflict-induced ship traffic disruptions constrain cloud sensitivity to stricter marine pollution regulations"
DOI: 10.5281/zenodo.16625800
title: Data for Diamond & Boss, "Conflict-induced ship traffic disruptions constrain cloud sensitivity to stricter marine pollution regulations"
DOI: 10.15468/dl.wbx68f
title: Occurrence Download

description: A dataset containing 28399 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Anthracothorax dominicus)",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "License is one of (CC-BY 4.0, CC0 1.0)"
 ]
}

 The dataset includes 28399 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0080188-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15139/s3/ncwu5v
title: 30-30 Tool for Maintaining Momentum in Vision Zero

description: The purpose of this tool is to provide structure and accountability for Vision Zero coalitions that are working to form and sustain an effective collaboration that is capable of creating and maintaining population-level changes in the prevention of serious road traffic injuries and deaths and the promotion of safety within their respective communities. True sustainability is not just chasing dollars or keeping a regular meeting time. Rather, it involves establishing clear aims with your coalition and mobilizing your community to join the effort.
DOI: 10.15468/dl.qmxvub
title: Occurrence Download

description: A dataset containing 266 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Occurrence evidence, Human Observation)",
 "Geometry POLYGON((-1.219 46.657,-0.319 46.657,-0.3184 47.11821,-0.319 47.577,-1.219 47.577,-1.219 46.657))",
 "OccurrenceStatus is Present",
 "TaxonKey is Rana dalmatina",
 "Year 1900-2000"
 ]
}

 The dataset includes 266 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0080192-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15139/s3/4zxfnc
title: Building and Making the Pitch

description: The purpose of this worksheet is to serve as a guide for formulating an effective pitch or “elevator speech” to recruit or engage a potential Vision Zero partner (e.g., new coalition member) or potential Vision Zero champion.
DOI: 10.15468/dl.bjmefv
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Parabotia kiangsiensis)",
 "BasisOfRecord is one of (Specimen, Literature Occurrence, Human Observation, Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1991",
 "Year is less than or equal to 2025"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0080189-250717081556266/datasets/export for details.
DOI: 10.15468/dl.eppedx
title: Occurrence Download

description: A dataset containing 32 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is (Table 1) Proportion of Toxoplasma gondii seropositive arctic foxes (Alopex lagopus) by age group and geographic area"
 ]
}

 The dataset includes 32 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000886-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fhsfmn
title: Occurrence Download

description: A dataset containing 96628071 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Month is one of (January, February, March, April, May, June)",
 "Year 2019-2019"
 ]
}

 The dataset includes 96628071 records from 4853 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0231679-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccp38z0
title: CCDC 628772: Experimental Crystal Structure Determination

description: Related Article: Jiu-Hui Liu, Xiao-Yuan Wu, Quan-Zheng Zhang, Xiang He, Can-Zhong Lu|2006|Jiegou Huaxue|25|1507|
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.3535/gye-8dy-866
title: Ficus stenophylla Hemsl.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ny5-p5f-76r
title: Sapium discolor (Champ. ex Benth.) Müll. Arg.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc6092k
title: CCDC 179027: Experimental Crystal Structure Determination

description: Related Article: R.Hernandez-Molina, M.N.Sokolov, M.Clausen, W.Clegg|2006|Inorg.Chem.|45|10567|doi:10.1021/ic061146n
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc84tqx
title: CCDC 242969: Experimental Crystal Structure Determination

description: Related Article: D.Dobrzynska, L.B.Jerzykiewicz, M.Duczmal, A.Wojciechowska, K.Jablonska, J.Palus, A.Ozarowski|2006|Inorg.Chem.|45|10479|doi:10.1021/ic060886t
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.13140/rg.2.2.29550.41280
title: Floods and landslides in Brazil - a case study of the 2011 event
DOI: 10.3535/247-ad1-leg
title: Aristida adscensionis L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/y04-b4w-ea3
title: Euphorbia hirta L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/yds-jd8-v00
title: Daphniphyllum oldhamii Rosenthal

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccnhf1l
title: CCDC 610639: Experimental Crystal Structure Determination

description: Related Article: R.Hernandez-Molina, M.N.Sokolov, M.Clausen, W.Clegg|2006|Inorg.Chem.|45|10567|doi:10.1021/ic061146n
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.3535/ct8-pqf-arp
title: Corchoropsis crenata var. hupehensis Pamp.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/qa3-z19-f46
title: Ranunculus peltatus Schrank

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccn6kn1
title: CCDC 602133: Experimental Crystal Structure Determination

description: Related Article: J.Mola, M.Rodriguez, I.Romero, A.Llobet, T.Parella, A.Poater, M.Duran, M.Sola, J.Benet-Buchholz|2006|Inorg.Chem.|45|10520|doi:10.1021/ic061126l
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.3535/my7-09a-910
title: Carex flacca subsp. serrulata (Biv.) Greuter

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/n11-01v-rvk
title: Pieris formosa (Wall.) D. Don

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/wcw-wat-6tp
title: Lindernia antipoda (L.) Alston

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccn6kp2
title: CCDC 602134: Experimental Crystal Structure Determination

description: Related Article: J.Mola, M.Rodriguez, I.Romero, A.Llobet, T.Parella, A.Poater, M.Duran, M.Sola, J.Benet-Buchholz|2006|Inorg.Chem.|45|10520|doi:10.1021/ic061126l
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccnjnvn
title: CCDC 611842: Experimental Crystal Structure Determination

description: Related Article: L.Canadillas-Delgado, J.Pasan, O.Fabelo, M.Hernandez-Molina, F.Lloret, M.Julve, C.Ruiz-Perez|2006|Inorg.Chem.|45|10585|doi:10.1021/ic061173d
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.13140/rg.2.2.19746.22726
title: Table of Contents
DOI: 10.13140/rg.2.2.34006.86081
title: Drug Treatment 17-03-10
DOI: 10.3535/rgs-4my-q2n
title: Bromus lanceolatus Roth

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/x35-3k6-wnv
title: Juncus gerardi Loisel.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccnjnxq
title: CCDC 611844: Experimental Crystal Structure Determination

description: Related Article: L.Canadillas-Delgado, J.Pasan, O.Fabelo, M.Hernandez-Molina, F.Lloret, M.Julve, C.Ruiz-Perez|2006|Inorg.Chem.|45|10585|doi:10.1021/ic061173d
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.13140/rg.2.2.23101.67042
title: Types of enclosures
DOI: 10.3535/2s7-efd-sb7
title: Blepharis ciliaris (L.) B. L. Burtt

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/e7t-nl9-car
title: Pittosporum sahnianum Gowda

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/pnd-x0n-7sl
title: Brachiaria villosa (Lam.) A. Camus

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccn9v81
title: CCDC 605283: Experimental Crystal Structure Determination

description: Related Article: Xiang-Jian Kong, Yan-Ping Ren, Pei-Qing Zheng, Yu-Xiang Long, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng|2006|Inorg.Chem.|45|10702|doi:10.1021/ic061664y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccn9v92
title: CCDC 605284: Experimental Crystal Structure Determination

description: Related Article: Xiang-Jian Kong, Yan-Ping Ren, Pei-Qing Zheng, Yu-Xiang Long, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng|2006|Inorg.Chem.|45|10702|doi:10.1021/ic061664y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.2zq3rc
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Arrhenatherum elatius",
 "Geometry POLYGON ((4.350227 50.78323, 4.350227 50.79168, 4.3597 50.79168, 4.3597 50.78323, 4.350227 50.78323))",
 "HasCoordinate is true",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028689-251009101135966/datasets/export for details.
DOI: 10.3535/aqe-pn4-xzg
title: Antirhea chinensis Benth. & Hook. f. ex F. B. Forbes & Hemsl.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/fkq-zyx-n49
title: Cirsium japonicum DC.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/qyy-93v-sv3
title: Lonicera japonica Thunb.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccn9vb3
title: CCDC 605285: Experimental Crystal Structure Determination

description: Related Article: Xiang-Jian Kong, Yan-Ping Ren, Pei-Qing Zheng, Yu-Xiang Long, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng|2006|Inorg.Chem.|45|10702|doi:10.1021/ic061664y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccn9vc4
title: CCDC 605286: Experimental Crystal Structure Determination

description: Related Article: Xiang-Jian Kong, Yan-Ping Ren, Pei-Qing Zheng, Yu-Xiang Long, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng|2006|Inorg.Chem.|45|10702|doi:10.1021/ic061664y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.13140/rg.2.2.29078.55361
title: Greek Mathematical Competitions Selection Examination for the IMO 2002 Let x , y , a be real numbers such that x + y = x^3 + y^3 = x^5 + y^5 = a . Determine all possible values of a .
DOI: 10.3535/8zh-1dk-8p1
title: Hieracium dentatum Hoppe

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/qwy-hgd-q8g
title: Achnatherum extremiorientale (Hara) Keng

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/w75-srn-b7v
title: Carex krausei Boeckeler

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccn9vd5
title: CCDC 605287: Experimental Crystal Structure Determination

description: Related Article: Xiang-Jian Kong, Yan-Ping Ren, Pei-Qing Zheng, Yu-Xiang Long, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng|2006|Inorg.Chem.|45|10702|doi:10.1021/ic061664y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.3535/vlx-t82-kv1
title: Carex nigra (L.) Reichard

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/w7z-y01-gx2
title: Tridax procumbens L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccn9vf6
title: CCDC 605288: Experimental Crystal Structure Determination

description: Related Article: Xiang-Jian Kong, Yan-Ping Ren, Pei-Qing Zheng, Yu-Xiang Long, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng|2006|Inorg.Chem.|45|10702|doi:10.1021/ic061664y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccn9vg7
title: CCDC 605289: Experimental Crystal Structure Determination

description: Related Article: Xiang-Jian Kong, Yan-Ping Ren, Pei-Qing Zheng, Yu-Xiang Long, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng|2006|Inorg.Chem.|45|10702|doi:10.1021/ic061664y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.