Huw Jenkins

It's ok - can easily reproduce with small molecule tutorial data by setting gain to 0.1: ``` dials.import ../data/l-cyst_04_0*.cbf dials.find_spots imported.expt gain=0.1 ``` ``` Found 62321 strong pixels on image...

I agree the end of this tutorial could be improved - for example `dials.two_theta_refine` is demonstrated but the best unit cell from this is not used. Should the process be:...

@graeme-winter I wouldn't describe myself as a small-molecule crystallographer! By recommended workflow I was referring to the use of best unit cell from `dials.two_theta_refine` in `dials.scale`/`dials.export` rather than the later...

@graeme-winter for good data like this it probably makes no difference. I was thinking more about situations where the user has taken advantage of the exclude_images or ΔCC1/2 filtering options...

> As a side-effect of looking am quite tempted to add an option to dials.export format=shelx to allow passing of the UNIT card Yes adding the code from `xia2.to_shelx` that...

> Ah this could be a cctbx thing... yes. The current export_shelx code only uses LATT_SYMM from iotbx.shelx.write_ins for this reason.

@biochem-fan Olex2 distributes some strange electron scattering factors (some of which are X-ray scattering factors with typos) and the developers didn't respond to the [issue](https://gitlab.com/olexsys/olex2-support/-/issues/298) or to a direct email...

Is [this](https://trac.macports.org/ticket/63527) and [this fix](https://github.com/macports/macports-ports/commit/6ba320a2057eba4375c6f1fd135e7b38192bc0ac) any help? I don't have access to a M1 Mac to test.

This was discussed last year. One comment is that, unlike `xia2.to_shelx`, `format=shelx` writes an `.ins` file that only contains information known to `dials.export` i.e. the space group, unit cell parameters...

> as I have discovered the electron scattering SFAC lines apparently hardly matter for structure solution with shelxt. I tested this a while ago but repeated just now. For one...