This should do:
cad hklin1 original.mtz hklin2 refined.mtz hklout Fp_phase.mtz << EOF_CAD
LABIN FILE 1 E1=DANO
LABIN FILE 2 E1=PHWT E2=FOM
END
EOF_CAD
fft hklin Fp_phase.mtz mapout anom_diff.map <<EOF-map
LABIN DANO=DANO PHI=PHWT W=FOM
END
EOF-map
Thanks
Abhinav
Stanford Synchrotron Radiation Lightsource
Joint Center for Structural Genomics
Mail Stop 99
Phone: (650) 926-2992
Fax: (650) 926-3292
Sergii Buth wrote:
Hello everybody!
I am faced with a problem of calculating an anomalous map from a Se-Met
dataset, and
I cannot interpret the error message.
So, detailed problem description:
I was given a Se-Met dataset of my protein. I scaled it in Scala and made .mtz
file, but I do not phases.
And I cannot do a MR, but I have a coordinate file. This is my situation
So, what I did.
I made a copy of .mtz and did a refinement in refmac - to generate phases.
During that I lost all anomalous data.
After I did CAD procedure - I took from original .mtz anomalous data (F(+),
F(-), DANO, IMEAN, I(+), I(-), with sigmas) and from refined mtz - H K L
FreeR_flag, F, SIGF, FC, PHIC, FC_ALL, PHIC_ALL, FWT, PHWT, DELFWT, PHDELWT,
FOM.
And then I did anomalous FFT
in the fields I put:
PHI - PHIC
Weight - FOM
DANO - DANO
Sigma - SIGDANO
I tried with and without excluding of R-free, but result was the same -
"FAILED"... And error message was
"FFTBIG: No reflexions pass acceptance criteria! Check RESOLUTION,
EXCLUDE, missing data."
And I cannot find how to fix this.
It have also one more warning message - * Missing value set to NaN in input
mtz file
but as I read it is not a problem - mtz is still readable.
I would be glad for any help or advice.
Thanks.
Sergii
P.S. Please, find attached mtz and logs.
