The STARANISO Server
Anisotropy of Diffraction Limits
and
Bayesian Estimation of Structure Amplitudes
ABOUT REFLECTION DATA FORMATS
Unscaled and unmerged reflection data (with no diffraction cut-off applied beforehand) can come from different sources:
Unscaled single-sweep data as produced by the XDS INTEGRATE (
e.g.
'INTEGRATE.HKL' with 'XDS.INP') or XDS CORRECT programs (
e.g.
'XDS_ASCII.HKL').
The equivalent MTZ file produced by autoPROC ('INTEGRATE.mtz').
Unscaled multi-sweep data as a multi-record MTZ file,
e.g.
as produced by autoPROC ('combine.mtz').
Unscaled multi-sweep data as an mmCIF format file,
e.g.
from DIALS.
Similarly scaled but unmerged reflection data (no diffraction cut-off) can come from:
Scaled single- or multi-sweep data as produced by XSCALE,
e.g.
from autoPROC ('xscale_alldata.ahkl').
Same produced by AIMLESS ('aimless_alldata_unmerged.mtz').
Scaled SSX (serial) data as an mmCIF format file,
e.g.
from DIALS.
In these cases you must check the box to keep the already-determined scaling untouched.
Merged and scaled reflection data in MTZ or mmCIF format (again no diffraction cut-off) can come from:
The XDS CORRECT program (after conversion via XDSCONV);
XSCALE,
e.g.
from autoPROC ('xscale_alldata.mtz');
AIMLESS, same ('aimless_alldata.mtz').