Multicrystal

• Create a New Multicrystal Project
• List Multicrystal Projects
• The Scaling Tool
  • Control Bar
  • Filters Panel
  • Unit Cell Distributions
  • Data Coverage
  • Force Section (Advanced)
  • Dataset Table

The Multicrystal tab provides tools for combining diffraction data from multiple crystals into a single merged dataset. The scaling tool displays numerous parameters and filters for excluding outlier datasets.

Create a New Project

The Create New tab (Fig. 1) allows you to create a multicrystal project from two different sources:

• From Directory — browse to a main directory that contains all the processed dataset subdirectories. The system scans sub and sub-sub directories for autoProc output and reports how many datasets were found.
• From Spreadsheet(s) — select datasets from your uploaded spreadsheets. Only samples with existing processing results are shown.

Once the datasets have been selected, enter a project name and click Create.

Note: projects are automatically created for the BluIce multicrystal data collection mode and will appear in the Projects list.

List Projects

This tab (Fig. 2) provides a list of all your multicrystal projects and associated information:

• Created — creation date
• Last Modified — last time modified
• Project Name — click to open the project in the Scaling Tool
• Source — how the project was created: Autogenerated, Directories, or Spreadsheets
• Total Datasets — number of datasets in the project
• Scaling Jobs — number of scaling configurations created
• Options — available project actions

Use the Options dropdown on each project to open it in the Scaling Tool or delete it.

The Scaling Tool

The Scaling Tool is the main interactive interface for configuring and running aP_scale jobs (Fig.3). It has several sections: a main control bar, a panel for filtering out datasets, unit cell distribution, data coverage, an advanced options section and a table listing each dataset and associated processing parameters.

Control Bar

The main control bar (Fig. 4) is used to select multicrystal projects, create new scaling runs, and submit scaling jobs to the compute cluster.

• Select a project and scaling job from the dropdowns.
• The status field provides the status of the scaling job (New / Scaling / Scaled / Failed) as well as a dataset count associated with the scaling job.
• Click Scale to submit the job to the compute cluster.
• Click See Results to view results in the Processing Results tab.

Filters Panel

The filers panel (Fig. 6) is used to apply quality-based filters to exclude poor quality datasets. Each parameter shows the mimimum, average and maximum values. Red indictes the value is outside the nominal limits. The Min and Max arrows can be used to manually narrow or expand a range.

Note - hover over the panel to use the horizontal slide bar to view all available output parameters. Scaling output parameters will be available after the first scaling job has completed.

Processing Output Parameters

• Space Group
• Unit Cell
• I/σ(I) estimate
• Mosaicity
• Resolution
• Reflections

Scaling Output Parameters

• R-rank — R value in comparison to the merged dataset
• CC-rank — correlation coefficient in comparison to the merged dataset
• Scale Factor — scaling factor compared to the reference dataset (reference set to 1)
• B Factor — B-factor compared to the reference dataset (reference set to 0)

The filters panel also provides a button to apply nominal filters. Click Nominal Filters to exclude outlier datasets. Click Remove All Filters to clear all filtering.

Unit Cell Distributions

The Unit Cell Distribution tab (Fig. 7) provides an interactive histogram for each unit cell parameter (a, b, c, α, β, γ). Drag the min/max sliders to exclude outliers or narrow the range. Click "+" icon to expand the view. Nominal definitions indicate the selected range is isomorphous, moderate or nonisomorphous.

Data Coverage

The Dtat Coverage panel (Fig. 8) provides a 3D visualization of reciprocal space coverage. The minimum multiplicity level can be set (1+, 2+, 5+, etc.) and the sphere can be viewed along or rotated about the reciprocal axes (a*, b*, c*) to inspect coverage.

In addition, the range of different crystal oritenations is displayed (Random, Moderate and Clustered). The percentage of unique relfections is also displayed.

Override Panel (Advanced)

This Override panel (Fig. 9) allows one to override specific parameters including adding any valid keyword to the aP_scale run:

• Space Group — specify a specific space group for scaling.
• Unit Cell — specify a unit cell.
• Reference Dataset — use a specific dataset as the scaling reference.
• Additional/Override Keywords — enter aP_scale/XDS/XSCALE keywords to override default selections or to add keywords to the scaling run.

Dataset Table

The Datasets table (Fig. 10) lists every dataset with integration metrics (status, phi range, space group, cell, I/σ, mosaicity, resolution, reflections) and individual scaling parameters (R-rank, CC-rank, scale factor, B factor). Select or deselect datasets for scaling using the checkboxes on the left side. Use the green box in the Status column header to remove datasets that produced an error during processing.