Hi Graeme Sorry yes I failed to notice it's shelxe this is coming from, not shelxl. Can't you just use sftools to do the multiplication m*F ?
Cheers Ian On 24 May 2012 10:26, <[email protected]> wrote: > Hi Ian, > > We do something similar for our difference map pipeline, however this is > experimental phasing so we don't (at this stage) have any coordinates beyond > the substructure. Including the shelxe chain tracing is on the cards, but > this takes a little while and we're trying to pack a lot into a short time. > > Many thanks, > > Graeme > > -----Original Message----- > From: Ian Tickle [mailto:[email protected]] > Sent: 24 May 2012 10:20 > To: Winter, Graeme (DLSLtd,RAL,DIA) > Cc: [email protected] > Subject: Re: --auto column labels > > Hi Graeme > > The way I would do it would be to ignore the output MTZ and use the refined > co-ordinates with the original HKLF file converted to MTZ in a run of Refmac > with 0 cycles (and unrestrained to avoid having to worry about any ligand > dictionaries). That way you get the correct coefficients with the correct > labels (and you get the difference map as a bonus!). > > Cheers > > -- Ian > > > On 24 May 2012 09:27, <[email protected]> wrote: >> Hi Folks, >> >> >> >> I would like to load a phased mtz file from shelxe / convert2mtz >> automatically in coot: >> >> >> >> (from mtzdmp) >> >> >> >> * Column Labels : >> >> >> >> H K L F FOM PHI SIGF FreeF_flag >> >> >> >> * Column Types : >> >> >> >> H H H F W P Q I >> >> >> >> * Associated datasets : >> >> >> >> 0 0 0 0 0 0 0 0 >> >> >> >> I see from the manual I need: >> >> >> >> --auto filename for auto-reading mtz files (mtz file has the default >> labels FWT, PHWT) >> >> >> >> Is there an easy way to join these up? I just want to be able to >> inspect the map. I use this already to automatically show results from >> refmac, which works very nicely indeed. >> >> >> >> Many thanks, >> >> >> >> Graeme > > -- > This e-mail and any attachments may contain confidential, copyright and or > privileged material, and are for the use of the intended addressee only. If > you are not the intended addressee or an authorised recipient of the > addressee please notify us of receipt by returning the e-mail and do not use, > copy, retain, distribute or disclose the information in or attached to the > e-mail. > Any opinions expressed within this e-mail are those of the individual and not > necessarily of Diamond Light Source Ltd. > Diamond Light Source Ltd. cannot guarantee that this e-mail or any > attachments are free from viruses and we cannot accept liability for any > damage which you may sustain as a result of software viruses which may be > transmitted in or with the message. > Diamond Light Source Limited (company no. 4375679). Registered in England and > Wales with its registered office at Diamond House, Harwell Science and > Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom > > > >
