Diffraction data sets

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The diffraction data table contains information and notes about diffraction data sets. Most of the information can be extracted from scalepack logfiles.

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Fields in the data sets table

KeyDatabase fieldHeaderDescription
NUMIDNUMIDNUMIDThe numerical id. 
IDIDShort nameThe id of the data set. 
OwnerOWNEROwnerThe owner of the entry 
DatDATLast updateThe date on which the entry was last changed 
CollIDCOLLIDCollectionThe data collection, which the data are based on. 
ScalepackLogFileSCALEPACKLOGFILESCALEPACK log fileThe name of the Denzo log file. 
MTZFileMTZFILEmtz fileThe name of the mtz data file. 
UnitCell_aUNITCELL_AUnit cell a axisThe length of the a unit cell axis. 
UnitCell_bUNITCELL_BUnit cell b axisThe length of the b unit cell axis. 
UnitCell_cUNITCELL_CUnit cell c axisThe length of the c unit cell axis. 
UnitCell_alphaUNITCELL_ALPHAUnit cell alphaThe alpha angle of the unit cell. 
UnitCell_betaUNITCELL_BETAUnit cell betaThe beta angle of the unit cell. 
UnitCell_gammaUNITCELL_GAMMAUnit cell gammaThe gamma angle of the unit cell. 
SpaceGroupSPACEGROUPSpace groupThe space group in text notation. 
UnitCellVolumeUNITCELLVOLUMEUnit cell volumeThe volume of the a unit cell. 
CompletenessCOMPLETENESSCompletenessThe completeness of the data. 
RawReflectionsRAWREFLECTIONSTotal number of reflectionsThe "total number of reflections used" value from the scalepack output. 
UniqueReflectionsUNIQUEREFLECTIONSNumber of unique reflectionsThe number of unique reflections. 
LinearRfactorLINEARRFACTORLinear R-factorThe linear R-factor. 
SquareRfactorSQUARERFACTORSquare R-factorThe square R-factor. 
IOverSigmaIOVERSIGMAI over sigma (all reflections)I over sigma (all reflections). 
IOverSigmaLastIOVERSIGMALASTI over sigma (last shell)I over sigma (last shell). 
ShareSHARESharesThe Share field is used to give other users viewing or modifying rights for a certain object. Permissions can be given to specific users, to the group to which the object owner belongs to and to all users. 

Actions in the data sets table

IconDescription
display (and edit) the data set
create a new data set
copy the current data set
view data sets
delete the data set
display the data set import form
import from field into data set
update the data set


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