Re: [ccp4bb] Problem with *.ref format (from Rigaku)

[Kay Diederichs]

Dear Gottfried,

I think you should take this up with Rigaku. They might have a re-formatting 
program for .ref files, and/or they may be able to tell you how to process the 
Saturn92 data with XDS (I can hardly imagine that they changed the format in a 
XDS-incompatible way).

But you paid for the machine, and that should entitle you to their service.

good luck,
Kay

On Sun, 15 Oct 2017 13:35:34 +0200, Gottfried Palm  
wrote:

>Dear all,
>
>   this is a question about scaling data integrated in CrystalClear 
>(Rigaku data processing gui based on d*trek) in ccp4.
>Since scaling dtprofit.ref files from different scans is sometimes poor 
>or even failing within CrystalClear (i.e. with dtscaleaverage after 
>merging them), I used to try scaling them with scala. I am facing this 
>problem mainly with high resolution / small molecule data collection, 
>where I need up to 20 scans, each 90-180 degrees, for complete low and 
>high resolution.
>
>The procedure, that worked, was using
>
>dtrek2scala for each scan (with scan1.ref and output_scan1.head, then a 
>second run of dtrek2scala for scan2.ref and output_scan2.head, etc.) to 
>create scan1.mtz, scan2.mtz, etc.
>sortmtz with scan1.mtz, scan2.mtz, ... to create a multibatch mtz file
>scala with the multibatch.mtz file to create the final scaled mtz file
>
>Some time ago Rigaku changed the format of the .ref files, so 
>dtrek2scala is not working any more.
>Is there a possibility to change the new .ref format to the old one? Or 
>can I read the new .ref files in scala or better aimless directly?
>
>The alternative to process the images in xds hits a similar problem: The 
>format of the images has also changed and the new .img files (from the 
>Saturn92 detector) are not read anymore (whereas they used to be 
>processable in xds before).
>
>Greetings
>   Gottfried
>
>
>Dr. Gottfried Palm
>Ernst-Moritz-Arndt-Universität
>Inst. für Biochemie (MNF)
>Abt. Biochemie I
>Felix-Hausdorff-Straße 4
>17489 Greifswald

[ccp4bb] Problem with *.ref format (from Rigaku)

[Gottfried Palm]

Dear all,

  this is a question about scaling data integrated in CrystalClear 
(Rigaku data processing gui based on d*trek) in ccp4.
Since scaling dtprofit.ref files from different scans is sometimes poor 
or even failing within CrystalClear (i.e. with dtscaleaverage after 
merging them), I used to try scaling them with scala. I am facing this 
problem mainly with high resolution / small molecule data collection, 
where I need up to 20 scans, each 90-180 degrees, for complete low and 
high resolution.


The procedure, that worked, was using

dtrek2scala for each scan (with scan1.ref and output_scan1.head, then a 
second run of dtrek2scala for scan2.ref and output_scan2.head, etc.) to 
create scan1.mtz, scan2.mtz, etc.

sortmtz with scan1.mtz, scan2.mtz, ... to create a multibatch mtz file
scala with the multibatch.mtz file to create the final scaled mtz file

Some time ago Rigaku changed the format of the .ref files, so 
dtrek2scala is not working any more.
Is there a possibility to change the new .ref format to the old one? Or 
can I read the new .ref files in scala or better aimless directly?


The alternative to process the images in xds hits a similar problem: The 
format of the images has also changed and the new .img files (from the 
Saturn92 detector) are not read anymore (whereas they used to be 
processable in xds before).


Greetings
  Gottfried


Dr. Gottfried Palm
Ernst-Moritz-Arndt-Universität
Inst. für Biochemie (MNF)
Abt. Biochemie I
Felix-Hausdorff-Straße 4
17489 Greifswald

[ccp4bb] Problem with ref format (from Rigaku)

[Gottfried Palm]

Dear all,

  this is a question about scaling data integrated in CrystalClear
(Rigaku data processing gui based on d*trek) in ccp4.
Since scaling dtprofit.ref files from different scans is sometimes poor
or even failing within CrystalClear (i.e. with dtscaleaverage after
merging them), I used to try scaling them with scala. I am facing this
problem mainly with high resolution / small molecule data collection,
where I need up to 20 scans, each 90-180 degrees, for complete low and
high resolution.

The procedure, that worked, was using

dtrek2scala for each scan (with scan1.ref and output_scan1.head, then a
second run of dtrek2scala for scan2.ref and output_scan2.head, etc.) to
create scan1.mtz, scan2.mtz, etc.
sortmtz with scan1.mtz, scan2.mtz, ... to create a multibatch mtz file
scala with the multibatch.mtz file to create the final scaled mtz file

Some time ago Rigaku changed the format of the .ref files, so
dtrek2scala is not working any more.
Is there a possibility to change the new .ref format to the old one? Or
can I read the new .ref files in scala or better aimless directly?

The alternative to process the images in xds hits a similar problem: The
format of the images has also changed and the new .img files (from the
Saturn92 detector) are not read anymore (whereas they used to be
processable in xds before).

Greetings
  Gottfried


Dr. Gottfried Palm
Ernst-Moritz-Arndt-Universität
Inst. für Biochemie (MNF)
Abt. Biochemie I
Felix-Hausdorff-Straße 4
17489 Greifswald