• Diamond Home page
  • About
  • For Users
  • Public
  • Industry
  • Instruments
  • Careers
  • More Show more menu items
Search

About

  • About Diamond
  • About Synchrotrons
  • News and Features
  • Events
  • Contact Us
  • FAQ

For Users

  • Apply for beamtime
  • User guide
  • Diamond Users Commitee
  • FAQ
  • User Administration System
  • iSpyB

Industry

  • Techniques Available
  • Industry Research
  • Industry Case Studies
  • News
  • Meet the Industry Team

Science

  • Research
  • Computing
  • The Machine
  • Publications
  • Research Expertise
  • Membrane Protein Laboratory
  • Additional Facilities
  • Publications Database

Instruments

  • Biological Cryo-Imaging
  • Crystallography
  • Imaging and Microscopy
  • Macromolecular Crystallography
  • Magnetic Materials
  • Soft Condensed Matter
  • Spectroscopy
  • Structures and Surfaces

Diamond-II

  • Science
  • Machine
  • Beamlines
  • Software, Control and Computing
  • Infrastructure

Public

  • Public open days
  • School visits
  • Partner with Diamond
  • Explore Diamond

Procurement

  • Non-OJEU Tender Notices
  • OJEU PINs
  • OJEU Tender Notices
  • Registration Form

Careers

  • Vacancies
  • Info for applicants
  • Company Benefits
  • Apprenticeships
  • PhD Studentships
  • Work Placement

Main Content

Crystallography
Sub-navigation
  • Crystallography
  • I11
  • I15
  • I15-1
  • I19

In This Section

Sub Navigation
  • Facility and Equipment Availability
  • Rapid Access
  • Beamline Layout
  • Support Facilities
  • Science Highlights and News
  • User Publications
  • Manuals
    • Remote Connection
    • EH1
      • Before Beamtime
      • Preparation for Beamtime
      • Using the Robot
      • Data Collection
      • After Beamtime
      • ISPyB
      • Reprocessing
        • XIA2
          • ISPyB
          • Command Line
        • CrysAlisPro
  • Staff

Instruments by Science Group

Macromolecular
Crystallography
Soft Condensed
Matter
Imaging and
Microscopy
Biological
Cryo-Imaging
Magnetic
Materials
Structures and
Surfaces
Crystallography
Spectroscopy

I19 Contact

Beamline Phone Number:
+44 (0) 1235 778418

Principal Beamline Scientist: 
Dave Allan

Tel: +44 (0) 1235 778644
E-mail: [email protected]

More

Science Group Leader

Philip Chater

Email: [email protected]
Tel: +44 (0)1235 778677

I19 Small Molecule Single Crystal Diffraction

Status: Operational

Wavelength: 0.5 - 2.5 Å
Energy: 5 - 25 keV

Small Molecule Diffraction High Pressure Gas Environments X-ray Single Crystal Diffraction Humidity Control In situ Remote Access
  1. Instruments
  2. Crystallography
  3. I19
  4. Manuals
  5. EH1
  6. Reprocessing
  7. XIA2

XIA2

There are a couple of options available to reprocess your data using xia2.  The best method will probably depend on which extra commands are likely to be required to get a successful outcome.

ISPyB

ISPyB can be used to submit xia2 reprocessing jobs with some extra options available, and with the output files conveniently accessible for download from the Logs and Files section.

Reprocessing jobs submitted through this route write the output files in a new sub-folder for that sample within the "Processed" directory.

More information on how to use ISPyB for reprocessing can be found in the ISPyB section of this manual.

Command Line

Reprocessing jobs can also be submitted directly using the command line.

This is a more manual procedure, and a suitable directory structure needs to be created by hand.  Reprocessing carried out this way must also be done within the "processing" directory.

More information on how to set reprocessing jobs running from the command line can be found in the XIA2-Command Line section of this manual.

Summary of additional instructions and availability

  ISPyB Command Line
Cell Information tick tick
Select image range tick tick
Resolution cut off tick tick
Change index method cross tick
Use reflection theshold cross tick
Check for radiation damage cross tick
Alternative absorption correction level cross tick
Fix beam centre cross tick
Files available to download in ISPyB tick cross

 

Both options write input files for structure solution to the DataFiles directory.

  • Contact Us
  • About Diamond Light Source
  • Procurement
  • Supply Chain Transparency
  • Cookie Policy
  • Website Terms of Use
  • Privacy Notice

Diamond Light Source

Diamond Light Source is the UK's national synchrotron science facility, located at the Harwell Science and Innovation Campus in Oxfordshire.

Follow us on Facebook Follow us on Linkedin Follow us on Instagram Follow us on Bluesky

Diamond Light Source Ltd
Diamond House
Harwell Science & Innovation Campus
Didcot
Oxfordshire
OX11 0DE

See on Google Maps

Copyright © Diamond Light Source. Diamond Light Source® and the Diamond logo are registered trademarks of Diamond Light Source Ltd

Registered in England and Wales at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom. Company number: 4375679. VAT number: 287 461 957. Economic Operators Registration and Identification (EORI) number: GB287461957003.

feedback