to the original poster: please do not attache several MB files...
Tommi
On Oct 27, 2009, at 11:24 AM, Eleanor Dodson wrote:
> 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.
>>
>
Tommi Kajander, Ph.D.
Structural Biology and Biophysics
Institute of Biotechnology
University of Helsinki
Viikinkaari 1
(P.O. Box 65)
00014 Helsinki
Finland
p. +358-9-19158903
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