Since the 20160706 snapshot release, autoPROC will run STARANISO automatically (if possible) and present the results in the graphical HTML summary.
It will also provide a file aimless_alldata.mtz (or similarly named in case of multi-wavelength data) containing merged and scaled data without any resolution cutoff having been applied. This file can be uploaded and used with the STARANISO server.
Data processing, scaling and merging can produce a large number of reflection files - which can be confusing to a user. Here we are going to describe the different files produced by autoPROC (using the AIMLESS or XSCALE scaling path) - but other processing packages, pipelines or systems will create similar output, especially if using XDS as well.
Let's first look at a single sweep data processing:
Scaling path | File | Description | Remark | Useful as input to the STARANISO server? |
all | INTEGRATE.HKL | unmerged and unscaled intensities | data for unpolarised beam (so a conversion to MTZ via POINTLESS needs to take this into account); error/variance model has not been adjusted | possibly (since the unmerged protocol will convert this file to a multi-record MTZ file using POINTLESS before giving it to the aP_scale module from autoPROC) |
all | XDS_ASCII.HKL | unmerged (and scaled) intensities | polarisation correction has been applied and error/variance model is adjusted; scaling and outlier rejection has been applied (depending e.g. on the choice of correction factors) | yes |
AIMLESS | XDS_ASCII.mtz | unmerged (and scaled) intensities | multi-record MTZ version of XDS_ASCII.HKL (via pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz) | yes |
AIMLESS | aimless_alldata_unmerged.mtz | unmerged and scaled intensities, no resolution cut | scale factors, absorption correction and error model adjustments determined for the isotropically significant resolution range applied to all measurements | yes (if the server is being told to not re-run the aP_scale step) |
XSCALE | xscale_alldata.ahkl | unmerged and scaled intensities, no resolution cut | result from first XSCALE step | yes (if the server is being told to not re-run the aP_scale step) |
XSCALE | xscale_alldata_unmerged.mtz | unmerged and scaled intensities, no resolution cut | multi-record MTZ version of xscale_alldata.ahkl | yes (if the server is being told to not re-run the aP_scale step) |
AIMLESS | aimless_alldata.mtz | merged and scaled intensities, no resolution cut | merged version of aimless_alldata_unmerged.mtz | yes |
XSCALE | xscale_alldata.mtz | merged and scaled intensities, no resolution cut | merged version of xscale_alldata.ahkl | yes |
AIMLESS | aimless_unmerged.mtz | unmerged and scaled intensities, isotropic resolution cut | data up to the isotropic significant resolution range, i.e. this is the data the scale parameters used in AIMLESS are determined from | no |
AIMLESS | aimless.mtz | merged and scaled intensities, isotropic resolution cut | merged version of aimless_unmerged.mtz | no |
all | truncate.mtz | merged and scaled intensities plus amplitudes, isotropic resolution cut | result from running aimless.mtz through TRUNCATE | no |
all | truncate-unique.mtz | merged and scaled intensities plus amplitudes, isotropic resolution cut, complete data to highest resolution | contains all reflections up to the highest resolution observation as well as a test-set flag | no |
all | staraniso_alldata.mtz | merged and scaled intensities plus amplitudes, anisotropic resolution cut | result from running aimless_alldata.mtz through STARANISO | no |
all | staraniso_alldata-unique.mtz | merged and scaled intensities plus amplitudes, anisotropic resolution cut, complete data to highest resolution | contains all reflections up to the highest resolution observation as well as a test-set flag | no |
Additional remarks: