Difference between revisions of "L498 Thermolysin"

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(Discovery of data collection parameters)
(Discovery of data collection parameters)
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   do echo $m; cxi.print_pickle $m; echo; done
 
   do echo $m; cxi.print_pickle $m; echo; done
  
Let's make a table of the results
+
Let's make a table of the results:
 
{| class="wikitable"  
 
{| class="wikitable"  
 
| style="padding: 2px;"| Run
 
| style="padding: 2px;"| Run
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| style="padding: 2px;"| 1.2686
 
| style="padding: 2px;"| 1.2686
 
| style="padding: 2px;"| weak powder
 
| style="padding: 2px;"| weak powder
| style="padding: 2px;"| Comments
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| style="padding: 2px;"|  
 
|-
 
|-
 
| style="padding: 2px;"| 20
 
| style="padding: 2px;"| 20
Line 156: Line 156:
 
|-
 
|-
 
|}
 
|}
 +
 +
Some conclusions:
 +
Run 31 was the dark run.  We'll use the average and standard deviation for further processing.  Tutorial students can take result from instructor's directory:
 +
/reg/d/psdm/cxi/cxi84914/scratch/nksauter/initial_dark/e157/r0031/000/out/avg-r0031.pickle
 +
/reg/d/psdm/cxi/cxi84914/scratch/nksauter/initial_dark/e157/r0031/000/out/stddev-r0031.pickle
 +
 +
We are interested in getting the Zn anomalous signal from thermolysin, therefore we'll discard runs 71-73 collected at 1.2966 Angstroms, lower energy than the Zn K-edge at 9659 eV or 1.2836 Angstroms.  See the [http://xdb.lbl.gov | X-ray handbook].
 +
 +
We'll also discard run 16 as the diffraction was relatively weak and the unique detector distance would require separate detector calibration.  We'll accept runs 17-20 ("calibration17"), and runs 21-27 ("calibration21").
  
 
=Prepare to mask out the untrusted pixels=
 
=Prepare to mask out the untrusted pixels=

Revision as of 18:49, 19 August 2014

In this tutorial, we assume that we are handed an SFX dataset containing thermolysin diffraction, but are not told anything else. We will have to go through all the data runs, figure out which one is to be used for dark subtraction, and account for untrusted pixels and detector metrology. At this point, we will be prepared to integrate and merge the data. Finally, we will perform simple molecular replacement and ask whether there is any Zn signal in the anomalous difference Fourier.

Discovery of data collection parameters

Log in to pslogin.slac.stanford.edu, and then to psana. Carry through flags so that X-windows will work

ssh -YAC $USER@pslogin.slac.stanford.edu
ssh -YAC psana

Go in to the working directory and source the package manager:

cd ~/myrelease
sit_setup

Create a subdirectory for the 2014 tutorial files if not already done:

mkdir -p cxi84914

List out the thermolysin XTC files:

ls /reg/d/psdm/cxi/cxi84914/xtc/e157

Notice that there are numerous runs in the directory. Now we will create composite averages for each run. Grab this configuration file: mkdark.cfg and put it in your cxi84914 directory. For one run only:

cxi.lsf -c ~/myrelease/cxi84914/mkdark.cfg \
-o /reg/d/psdm/cxi/cxi84914/scratch/$USER/initial_dark/e157/ \
-i /reg/d/psdm/cxi/cxi84914/xtc/e157 -q psanacsq -s -p 8 -x 157 -r 16 -t 0

Take note:

  • -c configuration file
  • -o output directory (will be created)
  • -i input files (directory containing the XTC streams)
  • -q which batch queue to use
  • -s funnel all streams for the run into one node (takes longer, but necessary for averaging)
  • -p number of cores to use on the node
  • -x which experiment number
  • -r which run number
  • -t which processing trial (auto increments from 0 if not given)

For all the runs in the thermolysin data set:

kinit
aklog
for m in 16 17 18 19 20 21 22 23 24 25 26 27 31 71 72 73; \
 do echo $m; cxi.lsf -c ~/myrelease/cxi84914/mkdark.cfg \
 -o /reg/d/psdm/cxi/cxi84914/scratch/$USER/initial_dark/e157/ \
 -i /reg/d/psdm/cxi/cxi84914/xtc/e157 -q psanacsq -s -p 8 -x 157 -r ${m} -t 0; done

bjobs lists all your batch jobs; use this form for more information including other-user load:

bjobs -w -u all -q psanacsq

Some runs take up to 2 hrs wall time to average. Find the averages, view the max-composites, and list out header information:

ls /reg/d/psdm/cxi/cxi84914/scratch/$USER/initial_dark/e157/r*/000/out/*.pickle
cctbx.image_viewer `find /reg/d/psdm/cxi/cxi84914/scratch/$USER/initial_dark/e157/r*/000 -name "max*.pickle"`
for m in `find /reg/d/psdm/cxi/cxi84914/scratch/$USER/initial_dark/e157/r*/000 -name "max*.pickle"`; 
 do echo $m; cxi.print_pickle $m; echo; done

Let's make a table of the results:

Run Distance Wavelength Diffraction Comments
16 271.0 1.2686 weak powder
17 221.0 1.2686 weak powder
18 221.0 1.2686 weak powder
19 221.0 1.2686 weak powder
20 221.0 1.2686 strong powder
21 171.0 1.2686 strong powder shadow
22 171.0 1.2686 strong powder shadow
23 171.0 1.2686 strong powder shadow
24 171.0 1.2686 strong powder shadow
25 171.0 1.2686 strong powder shadow
26 171.0 1.2686 strong powder shadow
27 171.0 1.2686 strong powder shadow
31 570.9 1.2686 Dark
71 271.0 1.2966 weak powder
72 131.0 1.2966 weak powder shadow
73 131 1.2966 strong powder shadow

Some conclusions: Run 31 was the dark run. We'll use the average and standard deviation for further processing. Tutorial students can take result from instructor's directory:

/reg/d/psdm/cxi/cxi84914/scratch/nksauter/initial_dark/e157/r0031/000/out/avg-r0031.pickle
/reg/d/psdm/cxi/cxi84914/scratch/nksauter/initial_dark/e157/r0031/000/out/stddev-r0031.pickle

We are interested in getting the Zn anomalous signal from thermolysin, therefore we'll discard runs 71-73 collected at 1.2966 Angstroms, lower energy than the Zn K-edge at 9659 eV or 1.2836 Angstroms. See the | X-ray handbook.

We'll also discard run 16 as the diffraction was relatively weak and the unique detector distance would require separate detector calibration. We'll accept runs 17-20 ("calibration17"), and runs 21-27 ("calibration21").

Prepare to mask out the untrusted pixels

Correct the detector metrology

Integrate the data

Merge the data

Solve the structure