[phenixbb] Phenix Xtriage label error

Alex Lee alexlee198609 at gmail.com
Tue Apr 12 13:59:29 PDT 2016

Hi Dorothee and Billy,

Thank you for your information! I have both I, SIGI and IPR, SIGIPR labels
in my unmerged MTZ (I checked this with ViewHKL). But it seems the Xtriage
only offers choices to merged mtz. I tried to choose I,SIGI, Merged option
(even though my mtz is unmerged), the Xtriage output shows "anomalous flag
false" and I did not get any additional anomalous information from the

On Tue, Apr 12, 2016 at 12:16 PM, Dorothee Liebschner <dcliebschner at lbl.gov>

> Hi Alex,
> What data labels are in the file pointless_xxx.mtz?
> You can check with
> > phenix.mtz.dump pointless_xxx.mtz
> The output should list the available labels.
> (you should see the labels also in hklview)
> You cannot leave the data labels choice blank in xtriage, as you have two
> data choices in your file, so you need to tell the program which ones to
> use.
> Apart from xtriage, it is always helpful to check the anomalous signal
> reported in various log files from your data processing steps, such as
> aimless.log and also from mosflm (I am not familiar to mosflm but I guess
> it outputs also some info about anomalous signal?).
> Best wishes,
> Dorothee
> On Tue, Apr 12, 2016 at 11:08 AM, Alex Lee <alexlee198609 at gmail.com>
> wrote:
>> Dear Phenixbb members,
>> I have a data-set of a 8 kDa protein crystal around 2.5A resolution. The
>> protein crystal was soaked in potassium iodine before collecting data using
>> in-house beam (1.54A wavelength). As I expected some anomalous signal from
>> the iodine ion from the crystal, after I use Imosflm to index, integrate
>> and scale the data (space group P3). I got four output .mtz files:
>> pointless_XXX.mtz; aimless_xxx.mtz; ctruncate_xxx.mtz;
>> ctruncate_xxx-unique.mtz. After I check with viewHKL, I found the only
>> unmerged mtz data is pointless_XXX.mtz, the other three mtz files are
>> merged.
>> The next step I tried to use Phenix Xtriage (Linux version 1.10.1) to
>> check my mtz data for anomalous completeness, I thought in this step my mtz
>> should be unmerged type to see the anomalous signal, so I chose
>> "pointless_xxx.mtz" as Xtriage input, but for the data labels in the
>> Xtriage GUI panel, I can only have two choices of "I, SIGI, Merged" and
>> "IPR, SIGIPR, Merged", it seems I do not have a choice of an unmerged mtz
>> label. I decide to leave this choice blank by choosing data labels"---".
>> After I click "run", Xtriage gave an error "please select labels for input
>> data".
>> Any input on this issue?
>> Thanks in advance.
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