Well - doing an mtzdump on testXXX.mtz shows most of the DANO are missing..
and also most of the F_gp5-gp27(+)_nat so the problem is farther back..
OVERALL FILE STATISTICS for resolution range 0.000 - 0.119
=======================
Col Sort Min Max Num % Mean Mean Resolution
Type Column
num order Missing complete abs. Low
High label
1 ASC 0 41 0 100.00 19.7 19.7 127.21 2.89
H H
2 NONE 0 24 0 100.00 6.9 6.9 127.21 2.89
H K
3 NONE -131 131 0 100.00 1.5 49.7 127.21 2.89
H L
4 NONE 0.0 19.0 5 99.98 9.48 9.48 64.49 2.89
I FreeR_flag
.....
16 NONE 8.5 4494.8 29499 8.34 895.29 895.29 74.82 2.89
G F_gp5-gp27(+)_nat
17 NONE 6.0 162.8 29499 8.34 37.83 37.83 74.82 2.89
L SIGF_gp5-gp27(+)_nat
18 NONE 8.5 4681.4 353 98.90 812.18 812.18 74.82 2.89
G F_gp5-gp27(-)_nat
19 NONE 5.8 162.8 353 98.90 25.89 25.89 74.82 2.89
L SIGF_gp5-gp27(-)_nat
20 BOTH 0.0 0.0 29499 8.34 0.00 0.00 74.82 2.89
D DANO_gp5-gp27_nat
21 BOTH 0.0 0.0 29499 8.34 0.00 0.00 74.82 2.89
Q SIGDANO_gp5-gp27_nat
The cad log file looks OK so you need to go back to the scala step and
see how this happened.Maybe you didnt measure enough equivalent
observations to get a DANO set?
Eleanor
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.
