Multicrystal

Create New
Projects
Scaling Tool

The Multicrystal tab provides tools for combining diffraction data from multiple crystals into a single merged dataset. This improves data quality by leveraging complementary information from many crystals of the same specimen.

Create New

Create a multicrystal project from one of two sources:

From Directory — Browse to a directory containing processed dataset folders. The system scans subdirectories for XDS/AutoProc output and reports how many datasets were found.
From Spreadsheets — Select datasets from your uploaded spreadsheets. Only samples with existing processing results are shown.

Enter a project name and click Create. Projects created through BluIce multicrystal data collection mode appear automatically in the Projects list.

Projects

A list of all your multicrystal projects:

Project Name	Click to open 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
Created / Updated	Timestamps

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

Scaling Tool

The main interactive interface for configuring and running scaling jobs. It has several sections:

Control Bar

Select a project and scaling job from dropdowns.
View status (New / Scaling / Scaled / Failed) and dataset count.
Click Scale to submit the job to the compute cluster.
Click See Results to view completed outputs in the Processing Results tab.

Filters Panel

Apply quality-based filters to exclude poor datasets:

Space Group, Unit Cell lengths and angles
I/σ(I), Mosaicity, Resolution, Reflections
R-rank, CC-rank, Scale Factor, B Factor

Use Nominal Filters to load recommended values, or Remove All Filters to clear.

Unit Cell Distributions

Interactive histograms for each unit cell parameter (a, b, c, α, β, γ). Drag the min/max sliders to narrow the range and exclude outliers.

Data Coverage

3D visualization of reciprocal space coverage. Choose multiplicity levels (1+, 2+, 5+, etc.) and rotate around reciprocal axes (a*, b*, c*) to inspect coverage.

Force Section (Advanced)

Override automatic parameters:

Force Space Group — Lock a specific space group for scaling.
Force Unit Cell — Specify exact unit cell dimensions.
Force Reference Dataset — Use a specific dataset as the scaling reference.
Keyword Overrides — Enter XDS/XSCALE parameters directly.

Dataset Table

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 with checkboxes. Use "Hide ERROR datasets" to focus on good data.