Maybe something to do with the SCALE tag?
Minglei
> On Jul 6, 2015, at 11:02 PM, Jens Kaiser <[log in to unmask]> wrote:
>
> Eleanor,
> Thanks for the suggestion. I changed atom numbers to 1 and 2 and
> residue numbers to 1 and 2. The behavior is identical.
>
> Thanks!
>
> Jens
>
> On Tue, 2015-07-07 at 06:48 +0100, Eleanor Dodson wrote:
>> I wonder if this is due to the late residue number. Could you try
>> again reducing that to something smaller. I seem to remember SFALL
>> stores a flag to recall which residue contributed to which density and
>> there could be a limit on its size.
>>
>>
>> Will test when I get near a working system
>> Eleanor
>>
>> On 6 July 2015 at 22:53, Jens Kaiser <[log in to unmask]> wrote:
>> All,
>> We seem to have stumbled upon a problem in sfall. The two
>> attached pdb
>> files are nearly identical, except the coordinates and
>> b-factors for the
>> two atoms are swapped. When calculating Fs with sfall, we get
>> drastically different mtz files. Upon calculating the
>> corresponding
>> Fcalc maps, it seems that the second atom in a.pdb gets
>> ignored, whereas
>> both atoms in b.pdb are included. There is nothing obvious in
>> the log
>> files to hint to what is happening (i.e. both files state
>> "Number of atoms input = 2
>> Number of atoms in sort = 2
>> Number in density generation = 2
>> Number completely within fft box = 2
>> Minimum B = 5.91
>> Maximum B = 5.97
>> Average B = 5.94
>> "
>> We observed this behavior on mac and on Linux.
>>
>> Cheers,
>>
>> Jens
>>
>>
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