diff --git a/data/jsonexamples_andrew/pipedream/6-pipedream_summary.json b/data/jsonexamples_andrew/pipedream/6-pipedream_summary.json
new file mode 100644
index 0000000000000000000000000000000000000000..af3f420300cbdc248e2d46d96a559cd06cd6783e
--- /dev/null
+++ b/data/jsonexamples_andrew/pipedream/6-pipedream_summary.json
@@ -0,0 +1,301 @@
+{
+ "GPhL_pipedream" : {
+ "runfrom" : "/.net/fs3/scratch_fs1/asharff/pipedream-tutorials/tutorial4",
+ "jobid" : "ab5fe2be-9d14-4c38-a46f-2bb482192fe2",
+ "command" : "pipedream -autoprocdir results/20210705/process -nofreeref -xyzin 6cby-input.pdb -rhofit grade-LIG.cif -xclusters 2 -d fff1",
+ "terminationstatus" : "COMPLETED",
+ "runby" : "asharff : escher : 16:05:04 on Fri Jul 9 2021",
+ "version" : "__VERSION__ <__DATE__>",
+ "jsonversion" : "0.0.4",
+ "output" : "/.net/fs3/scratch_fs1/asharff/pipedream-tutorials/tutorial4/fff1"
+ },
+ "ligandfitting" : {
+ "type" : "Rhofit",
+ "ligands" : [
+ {
+ "ligandname" : "grade-LIG",
+ "solutions" : [
+ {
+ "output" : "Hit_00_00_000.pdb",
+ "contactscore" : 0,
+ "correlationcoefficient" : 0.8702,
+ "chain" : "B",
+ "solution_number" : 1,
+ "closecontacts" : "",
+ "ligandstrain" : -4.4,
+ "rhofitscore" : -1528.2,
+ "poorfit" : "0/36"
+ },
+ {
+ "contactscore" : 0,
+ "output" : "Hit_01_00_000.pdb",
+ "correlationcoefficient" : 0.8783,
+ "closecontacts" : "",
+ "solution_number" : 2,
+ "chain" : "A",
+ "rhofitscore" : -1474.9,
+ "ligandstrain" : -6.3,
+ "poorfit" : "0/36"
+ }
+ ],
+ "postrefinement" : [
+ {
+ "WilsonB" : 28.35,
+ "Rfree" : 0.23754,
+ "RMSangles" : 0.884527,
+ "cycle_number" : 0,
+ "R" : 0.212545,
+ "RMSbonds" : 0.00812243,
+ "WatersPresent" : null,
+ "MeanB" : 31.26,
+ "step" : "initial",
+ "type" : "BUSTER"
+ },
+ {
+ "type" : "BUSTER",
+ "step" : "final",
+ "WatersPresent" : 756,
+ "RMSbonds" : 0.00816878,
+ "MeanB" : 31.32,
+ "R" : 0.204523,
+ "cycle_number" : 1,
+ "RMSangles" : 0.894371,
+ "WilsonB" : 28.35,
+ "Rfree" : 0.234138
+ }
+ ],
+ "validationstatistics" : {
+ "molprobity" : {
+ "clashscore" : 1.07,
+ "cbetadeviations" : 0,
+ "molprobityscore" : 1.08,
+ "ramafavoredpercent" : 98.22,
+ "poorrotamers" : 14,
+ "poorrotamerspercent" : 2.28,
+ "rmsbonds" : 0.0114,
+ "rmsangles" : 1.48,
+ "ramaoutlierpercent" : 0,
+ "clashpercentile" : "(percentile: 94.2 N=41210, 1.68A+/-0.25A) ",
+ "ramafavored" : 829,
+ "ramaoutliers" : 0,
+ "molprobitypercentile" : "(percentile: 84.1 N=40590, 1.68A+/-0.25A) "
+ },
+ "ligandstatistics" : [
+ {
+ "ligandomin" : 1,
+ "mogulangl" : "1/32",
+ "mogulring" : "0/2",
+ "ligandbmax" : 24.64,
+ "ligandresno" : "4000",
+ "ligandid" : "LIG A4000",
+ "ligandchain" : "A",
+ "ligandomax" : 1,
+ "mogulzangl" : 1.4,
+ "mogulzbond" : 1.118,
+ "moguldihe" : "0/1",
+ "mogulbond" : "0/38",
+ "ligandbmin" : 18.81,
+ "ligandbavg" : 20.91,
+ "ligandcc" : 0.96
+ },
+ {
+ "ligandbmin" : 19.51,
+ "mogulbond" : "0/38",
+ "ligandbavg" : 21,
+ "ligandcc" : 0.958,
+ "moguldihe" : "0/1",
+ "ligandchain" : "B",
+ "ligandid" : "LIG B4000",
+ "mogulzbond" : 1.104,
+ "ligandomax" : 1,
+ "mogulzangl" : 1.486,
+ "mogulangl" : "1/32",
+ "ligandomin" : 1,
+ "ligandresno" : "4000",
+ "mogulring" : "0/2",
+ "ligandbmax" : 23.13
+ }
+ ]
+ }
+ }
+ ]
+ },
+ "refinement" : {
+ "selectedmodel" : "6cby-input.pdb",
+ "Cycles" : [
+ {
+ "R" : 0.455174,
+ "step" : "initial",
+ "type" : "BUSTER",
+ "MeanB" : null,
+ "RMSbonds" : 0.0103079,
+ "WatersPresent" : null,
+ "Rfree" : 0.445699,
+ "WilsonB" : null,
+ "cycle_number" : 0,
+ "RMSangles" : 1.09477
+ },
+ {
+ "WilsonB" : 28.35,
+ "Rfree" : 0.29327,
+ "cycle_number" : 1,
+ "RMSangles" : 0.870744,
+ "R" : 0.270907,
+ "step" : "refinement",
+ "type" : "BUSTER",
+ "RMSbonds" : 0.0079089,
+ "WatersPresent" : null,
+ "MeanB" : 29.16
+ },
+ {
+ "cycle_number" : 2,
+ "RMSangles" : 0.893797,
+ "WilsonB" : 28.35,
+ "Rfree" : 0.244699,
+ "step" : "final",
+ "type" : "BUSTER",
+ "WatersPresent" : 662,
+ "RMSbonds" : 0.00825558,
+ "MeanB" : 31.26,
+ "R" : 0.215411
+ },
+ {
+ "WilsonB" : 28.35,
+ "Rfree" : 0.250721,
+ "cycle_number" : 3,
+ "RMSangles" : 0.892493,
+ "R" : 0.221951,
+ "type" : "BUSTER",
+ "step" : "ligand-detection",
+ "WatersPresent" : 671,
+ "RMSbonds" : 0.00817662,
+ "MeanB" : 31.26
+ }
+ ],
+ "refinementprotocol" : "Default",
+ "models" : [
+ {
+ "number" : 1,
+ "LMRscore" : 24.4,
+ "modelname" : "6cby-input"
+ }
+ ]
+ },
+ "dataprocessing" : {
+ "processingdata" : {
+ "AutoProc" : {
+ "refinedCell_c" : "64.389",
+ "refinedCell_gamma" : "90.000",
+ "refinedCell_b" : "116.975",
+ "spaceGroup" : "P 1 21 1",
+ "refinedCell_alpha" : "90.000",
+ "refinedCell_beta" : "92.547",
+ "refinedCell_a" : "57.988",
+ "wavelength" : ".97926"
+ },
+ "AutoProcscaling" : {
+ "resolutionEllipsoidAxis21" : ".00000",
+ "resolutionEllipsoidAxis22" : "1.00000",
+ "resolutionEllipsoidValue2" : "1.81000",
+ "resolutionEllipsoidValue1" : "1.68100",
+ "resolutionEllipsoidAxis32" : ".00000",
+ "resolutionEllipsoidAxis31" : "-.22319",
+ "resolutionEllipsoidAxis12" : ".00000",
+ "resolutionEllipsoidAxis11" : ".97475",
+ "recordTimeStamp" : "2021-07-05 08:46:02",
+ "resolutionEllipsoidValue3" : "1.87200",
+ "resolutionEllipsoidAxis23" : ".00000",
+ "resolutionEllipsoidAxis13" : ".22319",
+ "resolutionEllipsoidAxis33" : ".97475"
+ },
+ "AutoProcScalingStatistics" : [
+ {
+ "resolutionLimitLow" : "64.325",
+ "scalingStatisticsType" : "overall",
+ "rMerge" : ".087",
+ "anomalousCompletenessEllipsoidal" : "91.7",
+ "resolutionLimitHigh" : "1.681",
+ "rMeasWithinIPlusIMinus" : ".097",
+ "anomalousCompletenessSpherical" : "76.7",
+ "anomalousMultiplicity" : "2.7",
+ "completenessSpherical" : "78.1",
+ "rPimWithinIPlusIMinus" : ".057",
+ "meanIOverSigI" : "12.6",
+ "anomalousCompleteness" : "91.7",
+ "DanoOverSigDano" : ".848",
+ "nTotalObservations" : "393991",
+ "ccHalf" : "0.999",
+ "completeness" : "93.2",
+ "rMeasAllIPlusIMinus" : ".097",
+ "multiplicity" : "5.2",
+ "ccAnomalous" : "0.033",
+ "completenessEllipsoidal" : "93.2",
+ "rPimAllIPlusIMinus" : ".042",
+ "nTotalUniqueObservations" : "75926"
+ },
+ {
+ "rMerge" : ".032",
+ "anomalousCompletenessEllipsoidal" : "96.4",
+ "resolutionLimitLow" : "64.325",
+ "scalingStatisticsType" : "innerShell",
+ "rMeasWithinIPlusIMinus" : ".033",
+ "anomalousCompletenessSpherical" : "96.4",
+ "resolutionLimitHigh" : "4.853",
+ "completenessSpherical" : "98.3",
+ "meanIOverSigI" : "38.7",
+ "rPimWithinIPlusIMinus" : ".019",
+ "anomalousMultiplicity" : "2.7",
+ "DanoOverSigDano" : "1.021",
+ "anomalousCompleteness" : "96.4",
+ "ccHalf" : "0.999",
+ "nTotalObservations" : "20598",
+ "completeness" : "98.3",
+ "rMeasAllIPlusIMinus" : ".035",
+ "multiplicity" : "5.1",
+ "completenessEllipsoidal" : "98.3",
+ "ccAnomalous" : "0.206",
+ "rPimAllIPlusIMinus" : ".015",
+ "nTotalUniqueObservations" : "4050"
+ },
+ {
+ "anomalousCompleteness" : "52.7",
+ "DanoOverSigDano" : ".793",
+ "anomalousMultiplicity" : "2.8",
+ "meanIOverSigI" : "1.6",
+ "rPimWithinIPlusIMinus" : ".758",
+ "completenessSpherical" : "16.7",
+ "resolutionLimitHigh" : "1.681",
+ "anomalousCompletenessSpherical" : "16.3",
+ "rMeasWithinIPlusIMinus" : "1.320",
+ "scalingStatisticsType" : "outerShell",
+ "resolutionLimitLow" : "1.830",
+ "anomalousCompletenessEllipsoidal" : "52.7",
+ "rMerge" : "1.175",
+ "nTotalUniqueObservations" : "3642",
+ "rPimAllIPlusIMinus" : ".540",
+ "ccAnomalous" : "-0.000",
+ "completenessEllipsoidal" : "53.6",
+ "multiplicity" : "5.6",
+ "completeness" : "53.6",
+ "rMeasAllIPlusIMinus" : "1.296",
+ "nTotalObservations" : "20258",
+ "ccHalf" : "0.480"
+ }
+ ]
+ },
+ "referencedata" : {
+ "symmetry" : "4",
+ "cell" : {
+ "alpha" : "90.000",
+ "a" : "58.020",
+ "b" : "117.031",
+ "gamma" : "90.000",
+ "beta" : "92.540",
+ "c" : "64.444"
+ }
+ },
+ "processingtype" : "autoPROC",
+ "datatype" : "images"
+ }
+}
+
diff --git a/data/jsonexamples_andrew/pipedream/README.txt b/data/jsonexamples_andrew/pipedream/README.txt
index cb07da7bf13133f27e9997ee096b43d6f0dbc04c..29a43c0d78f859f38c23a4d4bab10e99dc527bf5 100644
--- a/data/jsonexamples_andrew/pipedream/README.txt
+++ b/data/jsonexamples_andrew/pipedream/README.txt
@@ -1,5 +1,6 @@
-1. A single input model with a monomer in the asu. 1 ligand
+1. A single input model with a monomer in the asu. 1 ligand.
2. A single input model with a homotrimer in the asu. 1 ligand but 3 binding sites (1 per chain).
3. A single input model with a monomer in the asu. 2 input ligands
4. 3 input models( all with a monomer in the asu. 1 ligand.
-5. A single input model with a monomer in the asu. 1 ligand (Added chain/residue name to solutions container)
+5. A single input model with a monomer in the asu. 1 ligand (Added chain/residue name to solutions container).
+5. Latest version of Pipedream output before official release from Global Phasing.