Well, there's one one very good reason to scale XDS data with scala:
scala prints out per-image statistics, which are fantastically useful.
My particular favourite: the scaling B-factor, which is as direct a
read-out of dose (i.e. decay) as we have:
1A^2 per MGy.
(Lots and lots of caveats attached, especially concerning beam size vs
crystal size. Don't flame me, cite relevant literature (esp.
Bourenkov& Popov) or web resources instead.)
XScale uses an entirely different scaling model, as Graeme Winter
patiently explained to me recently. Yes, it has Rd for checking
decay, but that doesn't work so good at low multiplicity (i.e. most
monoclinic datasets), and more pertinently, there's no handy link
between that and dose (that I'm aware of, happy to be disabused).
phx.
On 24/04/2010 18:31, Ingo Korndoerfer wrote:
as it turns out:
the bad news (for me)
1. something went wrong in my data processing. point taken. yes. i
was so hypnotized by the strange error message, that i did not
realize this.
the good news
2. pointless and scala run just fine (everybody can relax), and the
strange messages are more an esthetic problem, that phil evans said
he will fix in the next pointless release. had i looked at the
pointless output i would have seen, of course, that my data are
complete nonsense. embarassing ...
thanks to phil for taking time to look over this, and thanks to the
others who also replied and asked why i even scale xds data with
scala rather than xscale. there are reasons for this, but the
interesting news for me was, that it might be that xscale possibly
delivers better data from xds than scala does, which, of course, now,
i will have to look into ...
time will tell ...
greetings
ingo
--
CRELUX GmbH
Dr. Ingo Korndoerfer
Head of Crystallography
Am Klopferspitz 19a
82152 Martinsried
Germany
Phone: +49 89 700760210
Fax: +49 89 700760222
[email protected]
www.crelux.com
Amtsgericht München HRB 165552 - Managing Directors: Dr. Michael Schäffer, Dr.
Ismail Moarefi
This e-mail may contain confidential and/or privileged information. If you are
not the intended recipient (or have received this e-mail in error) please
notify the sender immediately and destroy this e-mail. Any unauthorized
copying, disclosure or distribution of the material in this e-mail is strictly
forbidden.
Diese E-Mail enthält vertrauliche und/oder rechtlich geschützte Informationen.
Wenn Sie nicht der richtige Adressat sind oder diese E-Mail irrtümlich erhalten
haben, informieren Sie bitte sofort den Absender und vernichten Sie diese Mail.
Das unerlaubte Kopieren sowie die unbefugte Weitergabe dieser Mail ist nicht
gestattet.
