Small Molecule X-Ray Diffraction

Instruction of Usage:

  Down below you find a ongoing link collection. To get started please watch the videos indicated with a bold


  After watching these videos, please get in touch so we can guide you further.



=> Overview: What is Single Crystal X-ray Diffraction? (total 4:44 min)

  - Very theoretical lecture by Darren Lipomi (Boston University) about crystallization in general (total 47:41)


Generating Crystals 

  If you do not have already crystals, consider ENaCt as your starting point:

=> Have an look at the overview on the STP Labtech webpage

For a more detailed understanding on the technique to generate crystals, watch Dr Mike Probert talking (he starts at min. 30:00) about the major aspects of his according publication - which is a good reference for details. 

=> If you want to know, what you will actually do in the lab to get things started, watch the ENaCt workflow -> get in touch for details, DO NOT DO ANYTHING IN PREPARATION - talk to us first.



Fishing and shooting crystals

Good for overview and for 'good' and 'bad' examples.

=>  Single Crystal X Ray Diffraction familiarisation video (total 5:25 min)

Hardware setup and software are not from Bruker, as ours is, so workflow is only similar, not identical.

can skip after min 4:03


Live from the Lab: What is Single Crystal X-Ray Diffraction? (total 48:22 min)

0:00 - 16:05 Overview and interview Bruker Application Scientist Tobias Stuertzer

16:05 - 25:00 How to mount and shoot a crystallization

can skip after this (they continue with Q&A)


  See also next video of next section. It also includes strategies for data aquisition. 


Determining/Solving the atomic structure  

  Here is an intensive lecturing course on our setup and on APEX4 Software (total 1 hr 18:25 min). It includes the solution of the atomic structure and refinement. Italic  sections might be of biggest interest.

10:15 start of overview - not needed

12:25 installing software - not needed

13:20 login as new user & Software overview - maybe interesting

16:00 experiment set up - interesting for data collection

25:00 start of exposure - interesting for data collection

59:15 structure solution - important!!!


How to deal with occurring problems   

  Here you will find an ongoing collection of appearing problems and how to solve them. 


  Very elaborate and long descriptions, but important for the topics below.

Crystal Structure Solution and Refinement in Apex3 (total 49:07 min):

Warning: bad at the treatment of reciprocal lattice and picking 'good' reflections -> there are better solutions to this issue, see twinning!

 - correct SG annotation

01:05 - 21:55 

 - indexing Crystal Faces

min. 20:27

 - integration

min. 21:55

 - structure solution and refinements:

min. 27:45  

 - correct absolute configuration:

min. 33:35 - 34:16


Work in reciprocal space: Advantages for twinned data sets.

  Twinning in APEX4 (50:47 min):


- Flexibility and alternative conformations

  still to be filled in!!!


Download of all links and descriptions for offline usage 

  Here is the download.