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Dear Ian,
you are right, the table lists the correct resolution limits, although
this is not what my question aimed at.
Andrey's suggestion
sftools (READ xxxx.mtz; SELECT ONLY COLUMN FP PRESENT; WRITE yyy.mtz)
is the solution I was looking for with "FP" replaced by the correct
column label in xxxx.mtz
Thanks for all replies,
Tim
On 04/12/12 12:29, Ian Tickle wrote:
> TIm,
>
>> As far as I can tell the ccp4 utilities for doing so extend the
>> resolution from A to match the resolution of B which results in
>> mtzdmp displaying the wrong resolution of the data which I find
>> very annoying.
>
> I wasn't aware that mtzdump "displays the wrong resolution": I
> thought I had fixed that problem years ago. Are you looking in the
> right place in the output? The resolution values on the RESO
> keyword in the header (use 'less' or a text editor on the MTZ file
> to see it, the 'header' is actually right at the end of the file -
> so it's really a 'trailer'!) refers to the resolution limits (d_max
> and d_min) calculated from the hkl values in the file, regardless
> of the contents of the data columns. That has always been the
> case: mtzdump is only reporting what's in the file header/trailer.
> Then the table printed out by mtzdump (see below for example) shows
> the d_max & d_min for data in each column excluding NaNs (undefined
> values). These could well be different from the d_max & d_min in
> the header/trailer and indeed from each other.
>
> So in the example below the d_max & d_min for the hkl's is 64.829
> & 1.4, and the values for each individual column, some of which
> are different from these, are shown in the table.
>
> Are you seeing something different from this, if so there's a bug
> somewhere that we should fix?
>
> Cheers
>
> -- Ian
>
> * Resolution Range :
>
> 0.00024 0.51020 ( 64.829 - 1.400 A )
>
> * Sort Order :
>
> 1 2 3 0 0
>
> * Space group = 'P 21 21 21' (number 19)
>
>
>
> OVERALL FILE STATISTICS for resolution range 0.000 - 0.510
> =======================
>
>
> Col Sort Min Max Num % Mean Mean
> Resolution Type Column num order Missing complete
> abs. Low High label
>
> 1 ASC 0 39 0 100.00 14.8 14.8 64.83 1.40
> H H 2 NONE 0 44 0 100.00 16.5 16.5 64.83
> 1.40 H K 3 NONE 0 92 0 100.00 34.6 34.6
> 64.83 1.40 H L 4 NONE 0.0 19.0 0 100.00 9.51
> 9.51 64.83 1.40 I FreeR_flag 5 NONE 0.0 311.5 62138
> 31.18 48.84 48.84 19.96 2.00 F F 6 NONE 0.0 14.6
> 62138 31.18 2.11 2.11 19.96 2.00 Q SIGF
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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