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 90.0000 90.0000 90.0000
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 90.0000 90.0000 90.0000
* Resolution Range :
0.00003 0.13252 ( 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
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* 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
