<div dir="ltr">Hi,<div><br></div><div>Xtriage is not really setup to handle unmerged data, i recommend looking at merged data instead.</div><div><br></div><div>Regards</div><div>Peter</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 12 April 2016 at 13:59, Alex Lee <span dir="ltr"><<a href="mailto:alexlee198609@gmail.com" target="_blank">alexlee198609@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Dorothee and Billy,<div><br></div><div>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 report.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 12, 2016 at 12:16 PM, Dorothee Liebschner <span dir="ltr"><<a href="mailto:dcliebschner@lbl.gov" target="_blank">dcliebschner@lbl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Alex,<div><br></div><div>What data labels are in the file <span style="font-size:12.8px">pointless_xxx.mtz?</span></div><div><span style="font-size:12.8px">You can check with </span></div><div><span style="font-size:12.8px">> phenix.mtz.dump </span><span style="font-size:12.8px">pointless_xxx.mtz </span></div><div><span style="font-size:12.8px">The output should list the available labels.</span></div><div><span style="font-size:12.8px">(you should see the labels also in hklview)</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">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.</span></div><div><span style="font-size:12.8px"><br></span></div><div>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?). </div><div><br></div><div>Best wishes,</div><div><br></div><div>Dorothee</div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5"><div><div>On Tue, Apr 12, 2016 at 11:08 AM, Alex Lee <span dir="ltr"><<a href="mailto:alexlee198609@gmail.com" target="_blank">alexlee198609@gmail.com</a>></span> wrote:<br></div></div></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div><div><div dir="ltr">Dear Phenixbb members,<div><br></div><div>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. </div><div><br></div><div>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". </div><div><br></div><div>Any input on this issue? </div><div><br></div><div>Thanks in advance.</div><div><br></div></div>
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