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HDRMX

6 Dec 09:00 -- Welcome and Setting the Agenda
Satellite to AsCA 2018/Crystal 32 on 6 - 7 December 2018


Herbert J. Bernstein
Rochester Institute of Technology
and
Ronin Institute for Independent Scholarship
Work Supported in Part by Dectris, Ltd, NIH and DOE

Our thanks to Dectris, Ltd for their sponsorship of this meeting

Why We are Meeting

ACA 2018 HDRMX Meeting in Toronto:

http://www.medsbio.org/meetings/Report_HDRMX_Meeting_22Jul18.html

After some preliminary discussion of the agenda, the group chose to focus on the issue of heterogeneity and incompleteness of metadata in diffraction images from Eiger Detectors which can prevent processing of datasets at institutions other the one at which they are created. After considerable and sometimes heated discussion, a unanimous consensus was reached on the following:

Formation of a new e-mail discussion group to unite data processing software developers and beamline scientists responsible for the content of output files from data collection from MX detectors. The new group was charged with

  1. Make data and metadata reprocessible at places where it was not collected.
  2. Gather samples of data with metadata on the HDRMX web site as a uniform front end, making use of repositories such as the Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC, https://www.proteindiffraction.org/), the SBGrid Data Bank (/https://data.sbgrid.org/), and other facilities that provide dataset DOIs as the backends.
  3. Software developers should provide a command line script to process each of the listed datasets with special attention to what special cases arise, with a goal of eliminating the need for special exceptions
  4. Beamline scientists will be asked to provide sample dataset DOIs for the HDRMX website representative of their beamline output and to cooperate with software developers on removal of exceptions

It was clear from this discussion that there will be a need for further consideration of how best to store raw data, but it was strongly felt that the current storage capabilities are sufficient to allow an immediate start on this project.

It should be noted that plans for metadata validation using cnxvalidate were also mentioned, as were plans to pursue possible future funding, but it was felt that the urgency of the above proposal had to be the priority for this group at this time.

At this meeting we propose to discuss:

  1. Eiger and Eiger2 output formats: Stream and Filewriter
  2. Current best practices to achieve high data rates in Eiger data collection and processing;
  3. Eiger metadata proposed changes and additions;
  4. Eiger serial crystallography performance issues;
  5. Serial data collection initiatives at SSRL and LCLS-MFX;
  6. Facilities reports
in the following agenda:
Auckland Time
GMT+13
London Time
GMT
New York Time
GMT-5
Event
Thursday, 6 Dec 2018
08:00 am
Wednesday, 5 Dec 2018
07:00 pm
Wednesday, 5 Dec 2018
02:00 pm
Seminar Room Lobby, Arrival, Tea/Coffee, informal discussion, testing of remote connections in Seminar Room, 45 minutes
Thursday, 6 Dec 2018
08:45 am
Wednesday, 5 Dec 2018
07:45 pm
Wednesday, 5 Dec 2018
02:45 pm
Seminar Room, informal discussion moves to Seminar room with live remote connecton, 15 minutes
Thursday, 6 Dec 2018
09:00 am
Wednesday, 5 Dec 2018
08:00 pm
Wednesday, 5 Dec 2018
03:00 pm
Seminar Room, formal discussion, 75 minutes
Welcome, setting of the agenda, 25 minutes, H. J. Bernstein and all present
"Eiger and Eiger2 output formats: Steam and Filewriter", 25 minutes, A. Moesch, S. Brandstetter, A. Förster
"Validation of Eiger Image Metadata", 25 minutes, H. J. Bernstein
Thursday, 6 Dec 2018
10:15 am
Wednesday, 5 Dec 2018
09:15 pm
Wednesday, 5 Dec 2018
04:15 pm
Lobby, Morning Tea Break, sandwiches, informal discussion, 45 minutes
Thursday, 6 Dec 2018
11:00 am
Wednesday, 5 Dec 2018
10:00 pm
Wednesday, 5 Dec 2018
05:00 pm
Seminar Room, formal discussion resumes, 105 minutes
"Eiger metadata proposed changes and additions", moderated by H. J. Bernstein
The objective of this discussion is to come to agreement on what metadata is essential for MX images, what metadata is desirable and what metadata is optional
Thursday, 6 Dec 2018
12:45 pm
Wednesday, 5 Dec 2018
11:45 pm
Wednesday, 5 Dec 2018
06:45 pm
Lobby, Lunch Break, informal discussion, 90 minutes
 
Thursday, 6 Dec 2018
02:15 pm
Thursday, 6 Dec 2018
01:15 am
Wednesday, 5 Dec 2018
08:15 pm
Seminar Room, formal discussion resumes, 75 minutes
Brief Facilities Reports, 75 minutes
Thursday, 6 Dec 2018
03:30 pm
Thursday, 6 Dec 2018
02:30 am
Wednesday, 5 Dec 2018
09:30 pm
Lobby, Afternoon Tea Break, muffins, informal discussion, 45 minutes
Thursday, 6 Dec 2018
04:15 pm
Thursday, 6 Dec 2018
03:15 am
Wednesday, 5 Dec 2018
10:15 pm
Seminar Room, formal discussion resumes, 105 minutes
"Serial data collection iniatives at SSRL and LCLS-MFX", 25 minutes, C. Smith
Discussion of Eiger serial crystallography performance issues, 40 minutes Current best practices to achieve high data rates, 40 minutes
Thursday, 6 Dec 2018
06:00 pm
Thursday, 6 Dec 2018
05:00 am
Wednesday, 5 Dec 2018
midnight
Seminar Room, formal discussion ends until next morning
 
Friday, 7 Dec 2018
08:00 am
Thursday, 6 Dec 2018
07:00 pm
Thursday, 6 Dec 2018
02:00 pm
Seminar Room Lobby, Arrival, Tea/Coffee, informal discussion, 45 minutes
Friday, 7 Dec 2018
08:45 am
Thursday, 6 Dec 2018
07:45 pm
Thursday, 6 Dec 2018
02:45 pm
Seminar Room, informal discussion moves to Seminar room with live remote connecton, 15 minutes
Friday, 7 Dec 2018
09:00 am
Thursday, 6 Dec 2018
08:00 pm
Thursday, 6 Dec 2018
03:00 pm
Seminar Room, formal discussion, 75 minutes
Using the Jungfrau charge integrating detector for Synchrotron Macromolecular Crystallography, 25 minutes, F. Leonarski
Discussion of the implications of the Jungfrau detector for data processing, 25 minutes Reports on availability of sample Eiger data, 25 minutes
Friday, 7 Dec 2018
10:15 am
Thursday, 6 Dec 2018
09:15 pm
Thursday, 6 Dec 2018
04:15 pm
Lobby, Morning Tea Break, sandwiches, informal discussion, 45 minutes
Friday, 7 Dec 2018
11:00 am
Thursday, 6 Dec 2018
10:00 pm
Thursday, 6 Dec 2018
05:00 pm
Seminar Room, formal discussion resumes, 105 minutes
Setting priorities on pending tasks and future meetings
Friday, 7 Dec 2018
12:45 pm
Thursday, 6 Dec 2018
11:45 pm
Thursday, 6 Dec 2018
06:45 pm
Lobby, Lunch Break, informal discussion, 90 minutes
 
Friday, 7 Dec 2018
02:15 pm
Friday, 7 Dec 2018
01:15 am
Thursday, 6 Dec 2018
08:15 pm
Seminar Room, formal discussion resumes, 75 minutes
Friday, 7 Dec 2018
03:30 pm
Friday, 7 Dec 2018
02:30 am
Thursday, 6 Dec 2018
09:30 pm
Lobby, Afternoon Tea Break, muffins, informal discussion, 45 minutes
Friday, 7 Dec 2018
04:15 pm
Friday, 7 Dec 2018
03:15 am
Thursday, 6 Dec 2018
10:15 pm
Seminar Room, formal discussion resumes, 105 minutes
preparation of meeting report
Friday, 7 Dec 2018
06:00 pm
Friday, 7 Dec 2018
05:00 am
Thursday, 6 Dec 2018
midnight
Seminar Room, Meeting ends