submission instructions (Raw Data Letters)

The following instructions for submitting Raw Data Letters to IUCrData are organized in question-and-answer format. You can read through the questions in order, or click on any of the questions to jump directly to the answer. When you are ready to continue, go back to the submissions home page.

Context sensitive help is available throughout the submission procedure by clicking on the help icons.[info]

Please note: These instructions should be read together with the Notes for Authors, which give overall guidelines on submitting Raw Data Letters.

There are separate submission instructions for Data Reports. Go to Data Report submission instructions.

Getting started

Submission and review

Getting help

Getting started

What is a Raw Data Letter?

Raw Data Letters publish short descriptions of crystallographic raw data sets in the biological, chemical or materials science fields, allowing researchers to attract attention to particular features of the data that could be of interest to methods and software developers or may be relevant to the structural interpretation. Information for each letter includes core metadata, a diffraction image, an imgCIF, figures, and a description of the data and their processing.

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How do I begin submitting a Raw Data Letter?

When you are ready to submit a Raw Data Letter and have all the necessary items ready, you should go to the submissions home page to start the process. To submit your Raw Data Letter, you will be asked to provide information on your submission, to upload the files for the article, and to select a Co-editor. You will be asked to confirm that you will pay the open access fee or have a waiver. The process is reasonably self-explanatory, and detailed help is provided along the way. Wherever possible we aim to avoid asking for the same information more than once.

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What should I have ready before starting a new submission?

Before you begin submitting, you should have the following items ready:

  • a single file in Word format of the text, tables and figures;
  • an imgCIF file containing the metadata for the raw data files;
  • a persistent indentifier (DOI) for the location of the raw data;
  • a figure showing a raw diffraction image;
  • an additional image for the first page of the article (this might be a view of the 3D structure if solved, a photograph of crystals, a chemical scheme, a powder diffraction pattern etc.);
  • files of any supporting information;
  • your full contact details (e-mail address, postal address, telephone number);
  • details of the authors of your Raw Data Letter (surnames, forenames and e-mail addresses of all authors);
  • other details of the Raw Data Letter you are submitting (article title, keywords);
  • any comments regarding your Raw Data Letter (e.g. information for the Co-editor) in plain, unformatted text, ready to be copied and pasted (or typed directly) into the web site;
  • a high-resolution graphics file in TIFF, PostScript, encapsulated PostScript or other graphics format for each figure and chemical scheme, and any other supporting files you wish to submit.

In addition, you need to be ready to confirm that you will pay the open access fee or have a waiver. It may also be useful to identify, in advance, Co-editors who you would prefer to handle your Raw Data Letter.

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What does the overall submission and review procedure involve?

The overall procedure involves the following stages:
  • Stage 1
    You will be asked to provide your email details and upload your WORD file and imgCIF. You will also be requested to provide the DOI for your raw data and upload a figure showing an image of the raw data.
  • Stage 2
    You will be asked to check your contact details and details of the Raw Data Letter (see above). 
  • Stage 3
    You will be asked to upload high-resolution graphics files and supporting information for your Raw Data Letter (see below).
  • Stage 4
    The system will also ask you to agree to the licence arrangements for your Raw Data Letter (see below), and also state that you have complied with ethical requirements.
  • Stage 5
    You will be invited to select a Co-editor, from a list of those available, to coordinate the review of your Raw Data Letter; comments concerning your article may be typed into the space provided.
  • Stage 6
    The system will assign a Co-editor to your Raw Data Letter. You will be given the contact details of this Co-editor and a Co-editor reference code. The reference code has two or three letters and four digits (e.g. au6165, abc6166) and should be quoted in all subsequent communications with the Co-editor and the Editorial Office. You will also be provided with a web address for accessing and viewing your Raw Data Letter home page. You should keep a record of the web address for viewing your Raw Data Letter and the Co-editor code. The Co-editor will arrange for the review of your Raw Data Letter and will inform you by e-mail of the outcome of the review. You may be asked to submit revised versions of your Raw Data Letter (see below). Please note that revisions should only be submitted at the request of the Co-editor handling your article.
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Which items will be published and which will be supporting information?

The published article will consist of the title, authors, keywords, an Abstract, the text of your article (usually including a Data description section), a brief Experimental table, a raw diffraction image, figures, Acknowledgements and References.

Supporting information such as video and multimedia content is welcomed.

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Where can I find more information about open access?

  • Open-access policy. For further information on the open-access policy of IUCrData, click here.
  • Fees and payment. For information on who should pay, when should payment be made, how to pay, and discount and waiver options, click here.
  • Frequently-asked questions. For a set of frequently asked questions regarding open access, click here.
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How should I acknowledge the contributions made by each author?

A paragraph should be provided giving the specific contributions made by each author towards your article.

The paragraph should be prepared according to the CRediT taxonomy (click here for details of what is required). It will be published as part of the acknowledgements section of your article.

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Submission and review

What kinds of file may I submit?

The files should be prepared for submission according to the Notes for Authors; the files that we will require are as follows:
  • Your Raw Data Letter prepared as a WORD file using the templates available from https://journals.iucr.org/services/wordstyle.html
  • An imgCIF file
  • A figure showing a raw diffraction image
  • A high-resolution graphics file for each figure and scheme; see below for more information on graphics files
  • An additional image for the first page of the article; this might be a view of the 3D structure if solved, a photograph of crystals, a chemical scheme, a powder diffraction pattern etc.
  • Files of any additional supporting information that should accompany your publication
For each file you will be asked to
  • Select the role of the file and its number as applicable
  • Locate the file on your local system
  • Upload the file

You may overwrite an incorrectly uploaded file by uploading a replacement file with the same role and number.

Once you have uploaded all your files, you should CONTINUE to the next stage.

Files will be automatically converted into a PDF review document by the submission system.

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Do I need to submit the raw data?

The raw data should not be submitted to IUCrData. Instead you should upload an imgCIF containing a DOI link to the raw data in an appropriate repository (see below).

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Should I use a template to prepare my Raw Data Letter?

Templates are available for the preparation of your letter in WORD format. For review purposes, please ensure that the file you prepare is in preprint format (single column, double spaced). Graphics should be included in WORD files for review purposes.

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What is an imgCIF?

The imgCIF for a Raw Data Letter should contain core metadata (see below) including a DOI for the raw data plus links to all data sets decribed by the DOI. Tools are currently under development for preparing your imgCIF. For more information, contact supportx@iucr.org.

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Which core metadata should be included in the imgCIF?

The core metadata include a DOI for the raw data, the name of the dataset and a description of the data, the beamline or diffractometer used, detector type, data binary format and compression type, binning mode, beam centre, wavelength, wavelength bandpass, orientations of all goniometer and detector axes (using imgCIF conventions), specification of rotation axis, start angle and increment per frame (direction: positive or negative), pixel size, detector distance, and number of frames.

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How do I prepare figures and chemical schemes?

A set of guidelines for preparing figures is available.

You should prepare figures and chemical structure diagrams in PostScript, encapsulated PostScript or TIFF format. The resolution of bitmap graphics should be a minimum of 600 d.p.i. at 8.8 cm width.

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Should I submit supporting information?

Additional supporting information may be submitted; for a full list of allowed file types, click here.

Supporting information that is for 'review only' can be uploaded in the same way as regular supporting information but it should be made clear on the first page of the material that it is for review only and not for publication.

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What do I need to do about copyright?

When the files for your Raw Data Letter have been successfuly uploaded, you will be asked to confirm that you agree to a Creative Commons Attribution licence for your Raw Data Letter. As IUCrData is open access, you will not be asked to transfer copyright. If for any reason you are unable to agree to the licence, you should fill out the reasons for this in the space provided on the licence page.

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Where should I put my response to the review of my Raw Data Letter?

You should generally respond to review comments by e-mailing the Co-editor handling your Raw Data Letter using the contact co-editor tab on the article review page; if your Raw Data Letter has been revised it should also be re-uploaded at this stage, see below. Short responses to review comments may be pasted or typed into the space provided at the foot of the upload revision tab.

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How do I submit a revised Raw Data Letter?

To upload a revised version of your Raw Data Letter following review comments, you should use the web address supplied to you during the initial submission procedure. In some circumstances, the Co-editor may elect to revise your article and ask you to view the revised article at the web address for your article. Revised graphics files and supporting information may also be requested at this stage. If figures need to be renumbered as a result of the revisions, use the change ordering of figures button to renumber the figures.

Please note: revisions should be submitted only at the specific request of the Co-editor handling your article. 

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Getting help

What are some common pitfalls I should avoid?

  • Check your Raw Data Letter fully before submitting it. If you find problems after the submission is complete, you will be required to resubmit your Raw Data Letter online. Any such changes could delay the processing of your Raw Data Letter.
  • Ensure that your Raw Data Letter is clearly written and grammatically correct. Your article may be rejected if it is poorly written. If you do not have good language skills in the language of submission you are expected to seek local assistance before submission of your Raw Data Letter.  
  • Be sure to use only the supported file formats. Your submission will not be processed if you use any other formats, and you will need to resubmit it.
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What tools are available to help prepare my Raw Data Letter?

A number of tools are available to help with the preparation of your Raw Data Letter:
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Which repositories are appropriate for raw data associated with Raw Data Letters?

Raw data images must be openly available in a repository and have a DOI. Suitable archives include CXIDB, ESRF, IRRMC, PDBJ XRDa, Proteindiffraction.org, SBGrid, Zenodo and a variety of university research data archives.

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What if the Co-editor I wish to submit to is unavailable?

If you have a preference for a particular Co-editor, and that Co-editor is not available when you submit your Raw Data Letter, you should, before selecting a Co-editor, contact supportx@iucr.org to see when the Co-editor will next be available. Likewise, if you wish to submit a series of related Raw Data Letters to the same Co-editor, please contact supportx@iucr.org before starting your submissions.

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What is an IUCr ID?

Your IUCr ID is your user name for all IUCr online services. The International Union of Crystallography has brought several of its online services for users, including the World Directory of Crystallographers and e-mail alerting for IUCr publications, under a single registration system. With this system, each user needs to register information such as their name and e-mail address only once, and can simply and easily keep their own information up to date.

Registration is simple, with only a small amount of information required, although users who wish to be included in the World Directory of Crystallographers should provide contact and biographical information that is as complete as possible. Once registered, each user may use their IUCr ID and password at any time, for instance to log in to update their details for the World Directory of Crystallographers, to change e-mail addresses and the e-mail alerts received at each address.

If you are already registered (e.g. if you are already in the World Directory of Crystallographers), click below to search for your IUCr ID.

Find my IUCr ID

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What should I do if I do not have the e-mail address of a co-author?

During submission you will be asked to provide institutional e-mail addresses for all authors. These addresses will be used to inform your co-authors that the Raw Data Letter has been submitted and may also be included in the metadata associated with the Raw Data Letter. In some cases, e.g. where a co-author is a student who is no longer at your institution, it may be difficult to provide an e-mail address. As a last resort, if you are unable to find an address for a co-author, you may substitute your e-mail address when filling out the form at Stage 2 of the submission.

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What should I do if I get stuck?

You will find detailed help links [info] throughout the submission pages, and you can use any of these links without stopping the submission. If you are having more serious problems, you should contact supportx@iucr.org.

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