- Reflection data: .hkl, .raw
- The model: .ins, .res, .xyz, .cif …
- Metadata: .p4p, .prp, .cif
The Crystallographic Information File (CIF) plays a special role once the structure solution has been completed – it is the structure archival format. In theory it should contain all the information (experiment condition, sample information, references to the software and algorithms used in the process) available about a structure. All three of the above categories are combined into this one file.
If you obtain a .cif file that was generated from ShelXL-20XX, you will have the reflection (.hkl) data embedded in this file. If you load one of these .cif files into Olex2, you can start the structure refinement straight off – it will automatically extract the reflections and the model data and place them into the appropriate files.
If you want to work with your structure (solve, build the model, refine) you need the diffraction data. Most commonly these are available in the form of a .hkl file.
If you don’t have the diffraction data, you can still prepare tables, reports and images from the contents of the .res file, but you cannot modify your model.
Opening a Structure
The basic unit you work with in Olex2 is “a structure”. It has a name and that should not change throughout the process. Underlying this structure is a single data collection (which may, of course, give rise to more than one .hkl file). We encourage you to place all files belonging to a structure (and only those) into a named directory. In practice this means that after a data collection is finished, you work in a particular directory. In order to open a particular structure, do one of the following:
- Simply drag and drop any crystallographic file into Olex2.
- On the GUI panel under
Home|Start, select Open Existing Structure or Data File, locate your directory, select the .ins file and click Open.
- In the menu bar
File|Open, locate directory, select the .ins file and click Open.
- On the GUI panel
Info|Recent-Filescontains recently refined structures, if any exist, click on a file name to load a structure.