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<div style="direction: ltr;font-family: Arial;color: #000000;font-size: 12pt;">James,
<br>
<br>
I would suggest adding the names of the voting members of COMCIFS to the first paragraph along with a brief description of the way COMCIFS operates. This will give the Executive Committee (and other readers) a bit of context. It is also useful to have an archival
list of the voting membership as this information can get lost in our rather informal mode of operation.<br>
<br>
Keep up the good work.<br>
<br>
David<br>
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<div style="font-family:Tahoma; font-size:13px">I. David Brown<br>
Professor Emeritus<br>
Department of Physics and Astronomy<br>
McMaster University<br>
Hamilton, Ontario, Canada<br>
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<div id="divRpF262983" style="direction: ltr;"><font size="2" face="Tahoma" color="#000000"><b>From:</b> comcifs [comcifs-bounces@iucr.org] on behalf of James Hester [jamesrhester@gmail.com]<br>
<b>Sent:</b> March 22, 2017 21:19<br>
<b>To:</b> Discussion list of the IUCr Committee for the Maintenance of the CIF Standard (COMCIFS)<br>
<b>Subject:</b> Draft COMCIFS 2016 report<br>
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<div>Dear COMCIFS,<br>
<br>
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Please see below a draft report for the preceding year for submission to the IUCr executive. Please let me know as soon as possible of any errors or omissions.<br>
<br>
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thanks,<br>
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James.<br clear="all">
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COMCIFS report 2016<br>
===================<br>
<br>
COMCIFS is tasked with maintaining and developing the Crystallographic<br>
Information Framework (CIF) on behalf of the IUCr. <br>
<br>
New dictionaries<br>
<br>
A dictionary describing magnetic structures (magCIF) was produced<br>
by the Commission on Magnetic Structures with technical advice<br>
from COMCIFS members. It has been approved by COMCIFS and has<br>
seen rapid adoption in software dealing with magnetic structures.<br>
<br>
Updating legacy dictionaries<br>
<br>
At the 2014 Montreal meeting, COMCIFS resolved that all dictionaries<br>
written in the legacy DDL1 language would be converted to the new DDLm<br>
language. A DDLm version of the core CIF dictionary, upon which most<br>
other dictionaries depend, was approved by COMCIFS towards the end of<br>
2016. Draft DDLm versions of the remaining dictionaries are being sent<br>
out to the original authors for checking. As part of this process,<br>
authors are able to provide any updates and new definitions, and will<br>
be invited to contribute or update chapters for the second edition of<br>
International Tables Volume G.<br>
<br>
Macromolecular standards<br>
<br>
The wwPDB continued to promote CIF usage in the macromolecular<br>
community, with sponsorship of SASCIF expansion efforts [1] and<br>
hybrid methods dictionary extensions [2].<br>
<br>
The new wwPDB OneDep Deposition & Annotation system [3]<br>
(<a href="http://deposit.wwpdb.org" target="_blank">deposit.wwpdb.org</a>) released with added support for NMR and 3DEM<br>
Structures. The OneDep system is built on a PDBx/mmCIF data<br>
infrastructure representing all of these experimental methods [4]. The<br>
X-ray refinement applications CCP4/REFMAC and Phenix.Refine both<br>
support the production of PDBx/mmCIF data files ready for deposition.<br>
Current dictionaries used by this system are made available on the<br>
PDBx/mmCIF resources site <a href="http://mmcif.wwpdb.org" target="_blank">mmcif.wwpdb.org</a>.
<br>
<br>
Interaction with other data management initiatives<br>
<br>
For the past five years, we have worked to achieve interoperability<br>
between imgCIF/CBF and NeXus/HDF5 NXmx in describing metadata for<br>
macromolecular crystallography diffraction images. This effort has<br>
contributed to successful handling of diffraction images from XFEL<br>
detectors and Dectris Eiger detectors in both CBF and HDF5<br>
formats [5][6][7][8].<br>
<br>
Starting in 2016 there have now been four High Data -Rate<br>
Macromolecular Crystallography (HDRMX) meetings (see<br>
<a href="http://www.medsbio.org/hdrmx/" target="_blank">http://www.medsbio.org/hdrmx/</a>). At the most recent HDRMX meeting,<br>
(March 2017) it was agreed to begin mapping both the mmcif and corecif<br>
dictionaries into NeXus, so that complete descriptions of the samples<br>
studied can be included with diffraction image metadata in the<br>
earliest stages of crystallographic studies. This will facilitate<br>
both publication and archiving.<br>
<br>
======<br>
<br>
[1] Extension of the sasCIF format and its applications for data processing and deposition<br>
Kachala, M., Westbrook, J., & Svergun, D. (2016). Journal of Applied Crystallography,<br>
49(Pt 1), 302–310.<br>
<br>
[2] <a href="https://github.com/ihmwg/IHM-dictionary/blob/master/dictionary_documentation/documentation.md" target="_blank">
https://github.com/ihmwg/IHM-dictionary/blob/master/dictionary_documentation/documentation.md</a><br>
<br>
[3] OneDep: Unified wwPDB System for Deposition, Biocuration, and<br>
Validation of Macromolecular Structures in the PDB Archive Jasmine<br>
Y. Young, John D. Westbrook, Zukang Feng, Raul Sala, Ezra Peisach,<br>
Thomas J. Oldfield9, Sanchayita Sen, Aleksandras Gutmanas, David<br>
R. Armstrong, John M. Berrisford, Li Chen, Minyu Chen, Luigi Di<br>
Costanzo, Dimitris Dimitropoulos10, Guanghua Gao, Sutapa Ghosh,<br>
Swanand Gore, Vladimir Guranovic, Pieter M.S. Hendrickx, Brian<br>
P. Hudson, Reiko Igarashi, Yasuyo Ikegawa, Naohiro Kobayashi,<br>
Catherine L. Lawson, Yuhe Liang, Steve Mading, Lora Mak, M. Saqib Mir,<br>
Abhik Mukhopadhyay, Ardan Patwardhan, Irina Persikova, Luana Rinaldi,<br>
Eduardo Sanz-Garcia, Monica R. Sekharan, Chenghua Shao, G. Jawahar<br>
Swaminathan11, Lihua Tan, Eldon L. Ulrich, Glen van Ginkel, Reiko<br>
Yamashita, Huanwang Yang, Marina A. Zhuravleva, Martha Quesada, Gerard<br>
J. Kleywegt, Helen M. Berman, John L. Markley, Haruki Nakamura, Sameer<br>
Velankar, Stephen K. Burley (2017) Structure , Volume 25 , Issue 3 ,<br>
536 - 545<br>
<br>
[4] NMR Exchange Format: a unified and open standard for<br>
representation of NMR restraint data Aleksandras Gutmanas, Paul D<br>
Adams, Benjamin Bardiaux, Helen M Berman, David A Case, Rasmus H Fogh,<br>
Peter Güntert, Pieter M S Hendrickx, Torsten Herrmann, Gerard J<br>
Kleywegt, Naohiro Kobayashi, Oliver F Lange, John L Markley, Gaetano T<br>
Montelione, Michael Nilges, Timothy J Ragan, Charles D Schwieters,<br>
Roberto Tejero, Eldon L Ulrich, Sameer Velankar, Wim F Vranken,<br>
Jonathan R Wedell, John Westbrook, David S Wishart & Geerten W<br>
Vuister,(2015) Nature Structural & Molecular Biology 22, 433–434<br>
<br>
[5] Brewster, Aaron S., Johan Hattne, James M. Parkhurst, David<br>
G. Waterman, Herbert J. Bernstein, Graeme Winter, and<br>
N. K. Sauter. "XFEL Detectors and ImageCIF." Computational<br>
Crystallography Newsletter 5 (2014): 19-24.<br>
<br>
[6] Förster, Andreas, Stefan Brandstetter, Marcus Müller, and Clemens<br>
Schulze-Briese. "EIGER detectors in biological crystallography."<br>
<a href="https://www.dectris.com/tl_files/root/applications/macromolecular_crystallography/application/White_Paper_EIGER_May2016.pdf" target="_blank">https://www.dectris.com/tl_files/root/applications/macromolecular_crystallography/application/White_Paper_EIGER_May2016.pdf</a><br>
<br>
[7] Bernstein, Herbert J., Babak Andi, Kaden Badalian, Lonny<br>
E. Berman, Dileep K. Bhogadi, Shirish Chodankar, Jonathan DiFabio,<br>
Martin R. Fuchs, Jean Jakoncic, Edwin O. Lazo, Sean McSweeney, Lisa<br>
Miller, Stuart Myers, Dieter K. Schneider, Bruno Seiva Martins, Wuxian<br>
Shi, John Skinner, Hugo Slepicka, Alexei Soares, Vivian Stojanoff,<br>
Robert M. Sweet, Ryan Tappero, and Lin Yang. "Computing<br>
infrastructure, software optimization, and real time analysis for high<br>
data-rate MX." In Scientific Data Summit (NYSDS), 2016 New York,<br>
pp. 1-4. IEEE, 2016.<br>
<br>
[8] Hester, James. "A Robust, Format-Agnostic Scientific Data Transfer Framework."<br>
Data Science Journal 15 (2016)<br>
<br>
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