[ccp4bb] problem in mtz2various

[Sita Ram Meena]

Hello everyone

* *I Was trying to convert my mtz output of the SCALA to CNS format in
mtz2various but its gives some error

please look at log file 


 CCP4 6.2: MTZ2VARIOUS  version 6.2 : 17/08/09##

 User: unknown  Run date: 21/ 5/2012 Run time: 11:53:39


 Please reference: Collaborative Computational Project, Number 4. 1994.
 The CCP4 Suite: Programs for Protein Crystallography. Acta Cryst. D50,
760-763.
 as well as any specific reference in the program write-up.

 Data line--- OUTPUT CNS
 Data line--- labin  FP=F_New SIGFP=SIGF_New FPH=F_New SIGFPH=SIGF_New
DP=DANO_New SIGDP=SIGDANO_New FREE=FreeR_flag F(+)=F_New(+)
SIGF(+)=SIGF_New(+) F(-)=F_New(+) SIGF(-)=SIGF_New(+)
 Data line--- end

FORMATTED  UNKNOWN file opened on unit  22
Logical name: HKLOUT, Filename:
/home/ajay/Desktop/cns/p212121-.2moz_scala2.hkl

 XPLOR/CNS output to ASCII file assigned to HKLOUT
 - format(A,3i5,A,f10.1,f10.1,A,f10.2,A,i6)

FORMATTED  SCRATCH file opened on unit  23
Logical name: MTZ2VSCR, Filename: /tmp/ajay/mtz2various_TMP.04363


 OPENED INPUT MTZ FILE
 Logical Name: HKLIN   Filename:
/home/ajay/Desktop/dpre3x6/allmtz_after_ICTP/p212121-.2moz_scala1.mtz

 * Title:

 [No title given]

 * Base dataset:

0 HKL_base
  HKL_base
  HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

1 New
  New
  New
136.2400  261.8300  282.2798   90.   90.   90.
 0.97372

 * Number of Columns = 19

 * Number of Reflections = 261993

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L FreeR_flag F_New SIGF_New DANO_New SIGDANO_New F_New(+) SIGF_New(+)
F_New(-) SIGF_New(-) ISYM_New IMEAN_New SIGIMEAN_New I_New(+) SIGI_New(+)
I_New(-) SIGI_New(-)

 * Column Types :

 H H H I F Q D Q G L G L Y J Q K M K M

 * Associated datasets :

 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

  136.2400  261.8300  282.2798   90.   90.   90.

 *  Resolution Range :

0.30.13252 (191.965 -  2.747 A )

 * Sort Order :

  1 2 3 0 0

 * Space group = 'P 21 21 21' (number 19)

  (spacegroup is known)


 Spacegroup information obtained from library file:
 Logical Name: SYMINFO   Filename:
/home/ajay/programs/ccp4/ccp4-6.2.0/lib/data/syminfo.lib

 MTZ2VARIOUS:   *** You are inputting F(+) AND  FP  - incompatible ***
Times: User:   0.0s System:0.0s Elapsed: 0:00
/pre
/html
***
* Information from CCP4Interface script
***
The program run with command:
/home/ajay/programs/ccp4/ccp4-6.2.0/bin/mtz2various HKLIN
/home/ajay/Desktop/dpre3x6/allmtz_after_ICTP/p212121-.2moz_scala1.mtz
HKLOUT /home/ajay/Desktop/cns/p212121-.2moz_scala2.hkl
has failed with error message
 MTZ2VARIOUS:   *** You are inputting F(+) AND  FP  - incompatible ***
***


#CCP4I TERMINATION STATUS 0  MTZ2VARIOUS:   *** You are inputting F(+)
AND  FP  - incompatible ***
#CCP4I TERMINATION TIME 21 May 2012  11:53:39
#CCP4I MESSAGE Task failed


Thanks
best regards

Sita Ram

Re: [ccp4bb] problem in mtz2various

[Sita Ram Meena]

Thank all for kind suggestion.

it works now, as suggested by the Ian, it was a column label selection
error for the CNS.



On Mon, May 21, 2012 at 2:47 PM, Ian Clifton ian.clif...@chem.ox.ac.ukwrote:

 Sita Ram Meena sitaramme...@gmail.com writes:

 Hello everyone
  I Was trying to convert my mtz output of the SCALA to CNS format in
 mtz2various but its gives some error
 please look at log file 

 [...]

  Data line--- OUTPUT CNS
  Data line--- labin  FP=F_New SIGFP=SIGF_New FPH=F_New SIGFPH=SIGF_New
 DP=DANO_New SIGDP=SIGDANO_New FREE=FreeR_flag F(+)=F_New(+)
 SIGF(+)=SIGF_New(+) F(-)=F_New(+) SIGF(-)=SIGF_New(+)

 [...]

 /home/ajay/programs/ccp4/ccp4-6.2.0/lib/data/syminfo.lib
  MTZ2VARIOUS:   *** You are inputting F(+) AND  FP  - incompatible ***

 [...]

 This just means you have to choose one of the sets {FP, SIGFP, DP,
 SIGDP} or {F(+), F(-) SIGF(+), SIGF(-)} — you can’t have both.
 --
 Ian Clifton ⚗ Phone: +44 1865 275677
 Chemistry Research Laboratory Fax:   +44 1865 285002
 Oxford University ian.clif...@chem.ox.ac.uk
 Mansfield Road   Oxford OX1 3TA   UK




-- 
Sita Ram

Re: [ccp4bb] processing data with ice ring

[Sita Ram Meena]

Hi Shanti

Mosflm has a default option in the processing options menu.

when you runs imosflm  go to the setting and than processing option.

setting = processing options.
This has five tabs 1. Spot finding, 2. indexing, 3. Processing 4. Advance
Processing, 5. Advance integration.

initial three (1, 2, 3) tab has has ice ring exclusion options , you just
need to check them that's it.

1. In the Spot finding = Automatic ice and Powder ring exclusion.
2. In Indexing = Exclude any spot rings.
3. Processing = Do not process spots near ice rings.

This will exclude your ice ring but you may loose some information from
your data.

Good luck

On Fri, Mar 30, 2012 at 10:00 AM, Shanti Pal Gangwar
gangwar...@gmail.comwrote:

 Hello all,

 I have a query regrading processing of data.  I have  good diffraction data 
 that
 has ice rings. Is it possible to mask the regions of the ice rings during 
 processing?
 I have been using Mosflm to process data.
 Is this feature available with this program?

 Suggestions and advice would be greatly appreciated.


 Thanks





 regards

 SHANTI PAL








-- 
Sita Ram

[ccp4bb] Phaser problem child killed: segmentation violation in phaser

[Sita Ram Meena]

 Hi CCP4 community.

While running the Phaser in the CCP4 GUI, It was terminated and giving the
error message.

#CCP4I TERMINATION STATUS 0 child killed: segmentation violation

#CCP4I VERSION CCP4Interface 2.0.6

CCP4 Version ccp4-6.1.13


Thanks in advance.


Sita Ram