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Add new files and update folder structure

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data/jsonexamples_andrew/autoproc_summary/autoproc_summary.json 0 → 100644
+ 106
− 0
View file @ 3fa9418d
{
"AutoProcContainer" : {
"AutoProc" : {
"spaceGroup" : "P 1 21 1",
"refinedCell_gamma" : "90.000",
"wavelength" : ".97926",
"refinedCell_alpha" : "90.000",
"refinedCell_b" : "116.975",
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"refinedCell_c" : "64.389"
},
"AutoProcScalingContainer" : {
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"resolutionEllipsoidAxis13" : ".22319",
"resolutionEllipsoidValue3" : "1.87200",
"resolutionEllipsoidValue2" : "1.81000",
"resolutionEllipsoidAxis31" : "-.22319",
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"resolutionEllipsoidAxis33" : ".97475",
"resolutionEllipsoidAxis11" : ".97475",
"recordTimeStamp" : "2021-07-05 08:46:02",
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"resolutionEllipsoidValue1" : "1.68100"
},
"AutoProcScalingStatistics" : [
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"anomalousMultiplicity" : "2.7",
"anomalousCompleteness" : "91.7",
"nTotalUniqueObservations" : "75926",
"anomalousCompletenessSpherical" : "76.7",
"scalingStatisticsType" : "overall",
"ccHalf" : "0.999",
"completeness" : "93.2",
"meanIOverSigI" : "12.6",
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"rPimWithinIPlusIMinus" : ".057",
"ccAnomalous" : "0.033",
"DanoOverSigDano" : ".848",
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"rMeasAllIPlusIMinus" : ".097",
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"resolutionLimitHigh" : "1.681"
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{
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}
data/jsonexamples_andrew/pipedream/5-pipedream_summary.json 0 → 100644
+ 172
− 0
View file @ 3fa9418d
{
"dataprocessing" : {
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{
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],
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},
"GPhL_pipedream" : {
"version" : "__VERSION__ <__DATE__>",
"runfrom" : "/.net/fs3/scratch_fs1/asharff/pipedream-tutorials/tutorial3",
"output" : "/.net/fs3/scratch_fs1/asharff/pipedream-tutorials/tutorial3/fff8",
"jsonversion" : "0.0.4",
"runby" : "asharff : escher : 14:07:37 on Thu Jul 8 2021",
"jobid" : "a8a37dea-2380-435e-90e8-f9d2ee6ab493",
"terminationstatus" : "COMPLETED",
"command" : "pipedream -hklin 3rxt.mtz -xyzin input.pdb -hklref 3rxe.mtz -keepwater -nowateradd -rhofit grade-L01.cif -postquick -v1 -d fff8"
},
"ligandfitting" : {
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{
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},
{
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"RMSangles" : 1.07073,
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}
],
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"closecontacts" : "",
"solution_number" : 1,
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}
],
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"mogulring" : "0/1",
"mogulangl" : "0/11",
"ligandbavg" : 20.88,
"moguldihe" : "1/1",
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"ligandbmax" : 24.22,
"ligandresno" : "A4000",
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}
],
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"molprobitypercentile" : "(percentile: 98.6 N=40830, 1.70A+/-0.25A) ",
"poorrotamers" : 1,
"clashscore" : 0.6,
"clashpercentile" : "(percentile: 97.4 N=41457, 1.70A+/-0.25A) ",
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}
}
}
],
"type" : "Rhofit"
}
}
data/sample_data.json → data/jsonexamples_raphael/sample_data.json
+ 0
− 0
View file @ 3fa9418d
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