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Macromolecular Crystallography
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In This Section

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Macromolecular
Crystallography
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Materials
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Crystallography
Spectroscopy
  1. Instruments
  2. MX
  3. Common
  4. Manual
  5. Data Collection Software
  6. X-ray Centring

X-ray Centring

Using X-ray grid scans to automatically centre your sample

You can use grid scans to automatically centre your sample. This method is very successful with well frozen (ice-free) crystals mounted in clean loops.

For an already mounted sample make sure your loop is in the field of view and then click the X-ray Centre button on the Align tab of the Alignment view in GDA.

To enable X-ray Centring when driving data collections for each robot loaded sample, please open the 'User Options' and click the option labelled 'HT X-Ray Centring (5 min/sample)' before you load the (first) sample you want to centre. Additionally, the second option 'Use OAV Centring after Keyence Centring' needs to be ticked, which is the default.

 

Before selecting a sample make sure you specify your data collection parameters in the data collection table, as the data collection currently starts immediately after X-ray Centring.

How it works

If you now load your sample, the routine puts the loop at the cross-hairs (Keyence Centring), performs the OAV centring and then automatically carries out a two-dimensional grid scan. Afterwards, a finer, linear grid scan is performed perpendicularly to the two-dimensional one at the position where the crystal diffracts best. Then, the data collection is automatically started. The whole process from loading the sample to the end of a 360 degree data collection with standard parameters takes approximately 3.5 min. 

Automated Data Collection

X-ray Centring can be used to automatically run queued data collections from multiple samples. If you want all samples to be collected in the same way define data collection parameters for the first row in the Data Collection Table and enable X-ray Centring in the User Options as explained above. Then click the Sample ID field in the data collection table and select all samples you want to collect from (standard keyboard/mouse shortcuts for selecting work in this window). The data collection table will be populated with all these samples with the data collection parameters from the first line applied to all. If you wish to have different parameters for each crystal then you can define these in the data collection table once you've selected them. 
 
 
 
 
 
Mark the ones you want to measure (if you don't want to measure all in automated mode).  Clicking on 'Queue all' or 'Queue selected' will generate a command queue window to your right, where you can start, pause or stop the automated data collection:
 
 
 
 
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Diamond Light Source

Diamond Light Source is the UK's national synchrotron science facility, located at the Harwell Science and Innovation Campus in Oxfordshire.

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