mpus
Didcot
Oxfordshire
OX11 0DE
From: CCP4 bulletin board on behalf of Eugene Osipov
Sent: 03 December 2019 12:35
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Dimple anomalous peaks
Dear Richard,
yes, it has I(+)/I(-) and corresponding sigmas. I tried the com
Dear Evgenii,
it indeed makes sense to (optionally) use F+/- for refinement, but it
just hasn't been requested before and I didn't think about it myself.
I'm opening a ticket to not forget about it:
https://github.com/ccp4/dimple/issues/13
and I'll get back to it later.
Best wishes,
Marcin
On
Dear Richard,
yes, it has I(+)/I(-) and corresponding sigmas. I tried the command you've
specified - final mtz still contains only "normal" maps but now I see
anomalous phases in anode.pha
In order to get difference anomalous maps I still have to run refmac5 with
LABIN F+=F(+) SIGF+=SIGF(+)
Dear Evgenii,
Does your input mtz file contain I(+)/I(-) and SIGI(+)/SIGI(-) columns? Dimple
runs shelxc to obtain the input reflection file for anode, which requires
anomalous intensities as input.
I.e. it essentially runs the following commands:
$ mtz2sca AUTOMATIC_DEFAULT_free.mtz
