Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

; >> >> (typically called XDS_ASCII.HKL) produced by XDS. Since the CORRECT >>> >> >> step of XDS already scales an individual dataset, XSCALE is only >>> >> >> /needed/ if several datasets should be scaled relative to another. >>> >> >&g

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

i) >> Macromolecular Crystallographer >> GM/CA@APS >> X-ray Science Division, ANL >> 9700 S. Cass Ave. >> Lemont, IL 60439 >> >> Tel: (630)252-0665 >> Fax: (630)252-0667 >> rsanishv...@anl.gov >> >> -- >>

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

mont, IL 60439 >> >> Tel: (630)252-0665 >> Fax: (630)252-0667 >> rsanishv...@anl.gov >> >> From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Graeme Winter >> [graeme.win...@gmail.com] >> Sent: Thursday, November 13, 2014 2:15 AM >>

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

e same positions in detector and batch space. The advantage of >> >> >> using XSCALE for a single dataset is that the user can specify the >> >> >> limits of the resolution shells. >> >> >> >> >> >> _Scaling with scala/aimless_ >>

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

rd [CCP4BB@JISCMAIL.AC.UK] on behalf of Graeme Winter [graeme.win...@gmail.com] Sent: Thursday, November 13, 2014 2:15 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS Dear Kay Just to comment on (e) since you say you don't know w

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

>> step of XDS already scales an individual dataset, XSCALE is only > >> >> >> /needed/ if several datasets should be scaled relative to another. > >> >> >> However, it does not deterioriate a dataset if it is "scaled > again&q

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

> >> >> >> >> >> >> http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/ >> Scaling_with_SCALA_%28or_better:_aimless%29 >> >> >> >> >> >> >> >> >> >> >> >> -Sudhir >> >> >&

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

>> > >> >> *** Sudhir Babu Pothineni GM/CA @ APS 436D > >> >> Argonne National Laboratory 9700 S Cass Ave Argonne IL 60439 > >> >> > >> >> Ph : 630 252 0672 > >> >> > >> >> > >>

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

o a fully corrected scaling, >> >>> are there no corrections that XSCALE might apply to XDS_ASCII.HKL >> >>> data that are beyond CORRECT's capabilities? Wolfram >> >>> >> >>> >> >>> On Tue, Nov 11, 2014 at 3:05 PM, Boa

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

tant' further down in the > >>> aimless gui but I guess the effect is similar to 'onlymege'. > >>> > >>> Boaz > >>> > >>> /Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University > >>> of the Negev Be

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

t;> I actually choose the option 'constant' further down in the >>>>> aimless gui but I guess the effect is similar to 'onlymege'. >>>>> >>>>> Boaz >>>>> >>>>> /Boaz Shaanan, Ph.D. Dept. of Life Scien

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

On Wed, 12 Nov 2014 15:32:04 +, Kay Diederichs wrote: ... >It then, in a second step, re-determines all scale factors (exactly as CORRECT >does for the individual data sets), at the exact same supporting points that >CORRECT used. (This avoids over-fitting which would result from a scaling

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

e'. >>> >>> Boaz >>> >>> /Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University >>> of the Negev Beer-Sheva 84105 Israel >>> >>> E-mail: bshaa...@bgu.ac.il <mailto:bshaa...@bgu.ac.il> Phone: >>> 972-8-6

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

---------------------- >> >> *From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK >> <mailto:CCP4BB@JISCMAIL.AC.UK>] on behalf of wtempel >> [wtem...@gmail.com <mailto:wtem...@gmail.com>] *Sent:* Tuesday, >> November 11, 2014 9:

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

You can take XDS data into Pointless & Aimless (the CCP4 Data Reduction task) either from the unscaled INTEGRATE.HKL or the scaled XDS_ASCII.HKL file (or files). In the case of a single XDS_ASCII.HKL you don't need to rescale it in Aimless, though you can if you want. Aimless uses a similar but

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

mail.com>] *Sent:* Tuesday, November 11, 2014 9:50 PM *To:* CCP4BB@JISCMAIL.AC.UK <mailto:CCP4BB@JISCMAIL.AC.UK> *Subject:* [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS Hello all, in a discussion <https://www.jiscmail.ac

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

972-8-647-2992 or 972-8-646-1710* > > > > > > -- > *From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of wtempel [ > wtem...@gmail.com] > *Sent:* Tuesday, November 11, 2014 9:50 PM > *To:* CCP4BB@JISCMAIL.AC.UK >

Re: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

Subject: [ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS Hello all, in a discussion on this board, Kay Diederichs questioned the effect of scaling data in AIMLESS after prior scaling in XDS (CORRECT). I understand that the available alternatives in this work

[ccp4bb] To scale or not to scale: XDS_ASCII.HKL input to POINTLESS/AIMLESS

Hello all, in a discussion on this board, Kay Diederichs questioned the effect of scaling data in AIMLESS after prior scaling in XDS (CORRECT). I understand that the available alternatives in this work flow are to specif