Multi-axis Data Collection A Tutorial on the Applications - to Trigger Kappa Utilization by the Users.

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Presentation transcript:

Multi-axis Data Collection A Tutorial on the Applications - to Trigger Kappa Utilization by the Users

2 OPTIMIZATION OF DATA COLLECTION STRATEGIES Utilization of MD2 MiniKappa together with STAC for data collection with smart spot separation → essential for data collection form crystals with a long cell axis with minimum overall oscillation range from multiple crystals with optimized anomalous signal with 100% completeness from low symmetry crystals NEED for a tutorial on the applications with examples to trigger kappa utilization by the users ! Advertising the advantages of multi-axis geometry during daily introduction into BL usage does not fully convince users.

3 EXAMPLE: MINIMUM OVERALL OSCILLATION RANGE Goal 100% geometrical completeness in the smallest overall oscillation range essential for radiation sensitive systems Theory (non-anomalous data) Data are complete if the Ewald sphere has been crossed by all reflections in the asymmetric part of the reciprocal lattice Rotation by 180° from any starting angle sufficient in all point groups Cartoon without any symmetry Diffraction with Laue symmetry

4 EXAMPLE: MINIMUM OVERALL OSCILLATION RANGE Theory (non-anomalous data) Reduction of overall oscillation range possible if symmetry elements are present Rotation by 90° sufficient provided the starting orientation is along an twofold axis Orthorhombic crystal Rotation by 90° diagonal between the twofold axes leaves part of the reciprocal space unmeasured Smart alignment needed !

5 Thaumatin EXAMPLE: MINIMUM OVERALL OSCILLATION RANGE Space group: P Point group: 422 Minimum rotation range: 45° Orientation: c along the spindle axis XDS evaluation: