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This reports processing of triclinic hen egg-white lysozyme data @ 0.65Å resolution (PDB id [[2VB1]]). Data (sweeps a to h, each comprising 60 to 360 frames of 72MB) were collected by Zbigniew Dauter at APS 19-ID and are available from [http://bl831.als.lbl.gov/example_data_sets/APS/19-ID/2vb1/ here]. Details of data collection, processing and refinement are [http://journals.iucr.org/d/issues/2007/12/00/be5097/index.html published]. | |||
== XDS processing == | == XDS processing == | ||
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MAXIMUM_NUMBER_OF_JOBS=6 | MAXIMUM_NUMBER_OF_JOBS=6 | ||
performs best for a 2-Xeon X5570 machine with 24GB of memory and a RAID1 consisting of 2 1TB SATA disks. It should be noted that the dataset has 27GB, and in 296 seconds this means 92 MB/s continuous reading. The processing time is thus limited by the disk access, not by the CPU. And no, the data are not simply read from RAM (tested by "echo 3 > /proc/sys/vm/drop_caches before the XDS run). | performs best for a 2-Xeon X5570 machine with 24GB of memory and a RAID1 consisting of 2 1TB SATA disks. It should be noted that the dataset has 27GB, and in 296 seconds this means 92 MB/s continuous reading. The processing time is thus limited by the disk access, not by the CPU. And no, the data are not simply read from RAM (tested by "echo 3 > /proc/sys/vm/drop_caches before the XDS run). | ||
== Comparison of XDS and published results of data processing == | |||
<table border = "1"> | |||
<tr> | |||
<b> | |||
<td>completeness overall (30-0.65Å (%)</td> | |||
<td>data redundancy</td> | |||
<td>R merge</td> | |||
<td><I/sigma></td> | |||
<td>completeness in highest resolution range (0.67-0.65Å)</td> | |||
<td>data redundancy in highest resolution range (0.67-0.65Å)</td> | |||
<td>R merge in highest resolution range</td> | |||
<td><I/sigma> in highest resolution range</td> | |||
</b></tr> | |||
<tr> | |||
<td>Hampton PEG/ion #1</td> | |||
<td>0.2M NaF, 20% PEG3350, pH7.1</td> | |||
<td>10mM Tris pH7.5, 150mM NaCl</td> | |||
<td>yes</td> | |||
<td>I've seen this condition produce salt crystals at least twice.--[[User:Pozharski|Ed]] 16:18, 23 May 2008 (CEST) <br> Ditto - NaF has caused me trouble many times - buyer beware! [[User:DaveB|DaveB]] 11:01, 24 May 2008 (CEST) </td> | |||
<td>Hampton PEG/ion #1</td> | |||
<td>0.2M NaF, 20% PEG3350, pH7.1</td> | |||
<td>10mM Tris pH7.5, 150mM NaCl</td> | |||
<td>yes</td> | |||
<td>I've seen this condition produce salt crystals at least twice.--[[User:Pozharski|Ed]] 16:18, 23 May 2008 (CEST) <br> Ditto - NaF has caused me trouble many times - buyer beware! [[User:DaveB|DaveB]] 11:01, 24 May 2008 (CEST) </td> | |||
</table> | |||
REMARK 200 COMPLETENESS FOR RANGE (%) : 97.6 | |||
REMARK 200 DATA REDUNDANCY : 7.1 | |||
REMARK 200 R MERGE (I) : 0.04 | |||
REMARK 200 R SYM (I) : NULL | |||
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 36.20 | |||
REMARK 200 | |||
REMARK 200 IN THE HIGHEST RESOLUTION SHELL. | |||
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.65 | |||
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 0.67 | |||
REMARK 200 COMPLETENESS FOR SHELL (%) : 67.3 | |||
REMARK 200 DATA REDUNDANCY IN SHELL : 2.7 | |||
REMARK 200 R MERGE FOR SHELL (I) : 0.18 | |||
REMARK 200 R SYM FOR SHELL (I) : NULL | |||
REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.20 | |||