Shelxpro outputs some values for certain instructions that may or may not be appropriate to your experiment.
The header of the newly created .ins file should look like this:
There are things here that you may want to check on before starting
refinement:
| Shelxpro Default Output: | Consider changing it to: | Quirk: |
| CGLS 10
(§ 7.6) |
CGLS 10 -1 | Add the -1 to implement the use of a test set for Rfree. |
| SHEL 10 0.1
(§ 7.2) |
SHEL x y | x and y are your low and high resolution limits. You are best advised to start with a higher value of y (lower high resolution limit) so that your initial refinement goes more quickly. |
| CONN 0 OH2_### > LAST
(§ 7.4) |
### refers to the first water residue number. This instruction means that the connectivity of all atoms numbered higher than ### have a connectivity of zero. This is a problem if you have ligands, ions, etc. that are numbered above ###. The best thing to do is make sure that your waters are the highest numbered atoms in your atom list before running Shelxpro. | |
| TEMP 20
(§ 7.7) |
TEMP -180 | If you've collected data at anything other than room temperature, this will help slightly. |