Inputting Crystal Analysis Results¶

Once your crystal analysis results are available, you can input them directly to ROCK MAKER or using a CSV file.

Inputting Crystal Analysis Results Directly to ROCK MAKER¶

Prerequisite:

You have at least a crystal listed in the Synchrotron Trip Results submenu; otherwise, go to the Synchrotron Trip Info submenu and click on the Collected checkbox of a crystal(s).

To input a crystal analysis result directly to ROCK MAKER:

In the synchrotron trip page, go to the Synchrotron Trip Results submenu.
Click a crystal to display the Crystal Result section. The Crystal Information panel will also appear on the right side of your window.

Crystal Result Section and Crystal Information Panel

In the Crystal Result section, enter the corresponding crystal analysis results in the following fields:
- Crystal Name Internal
- Symm/Space Group
- xtal_run
- Reso_lo/hi_shells
- cell
- R, R-free
- |E^2-1|
- %comp_ell
- %comp_sph
- %Rmeas
- Fo-Fc
- CC1/2
- I/sigmaI
- Refinement Program
- Notes
Then, select your data status in the Status field: Complete, Partial, or No Result.
Click the Save button on the top right bar.

Inputting crystal analysis results using a CSV file¶

Prerequisite:

You have exported a synchrotron trip result CSV file; otherwise, go to Exporting Synchrotron Trip Results.

To input a crystal analysis result using a CSV file:

Open a synchrotron trip result CSV file.

CSV File

Enter the corresponding crystal analysis results in the following fields.
- Crystal Name (Internal)
- Space Group
- xtal_run
- Res_lo
- Res_hi
- Cell parameters (a, b, c, α, β, γ)
- R, R-free
- %comp_ell
- %comp_sph
- %Rmeas
- Fo-Fc
- Multiplicity
- CC1/2
- I/SigmaI
- Refinement Program
- Result Notes
- Result Status
Press Ctrl+S on your keyboard or click the Save button on the top left bar.

Note

If the Spreadsheets dialog box appears, click Yes.

Spreadsheet Dialog Box

Then, import the synchrotron trip result CSV file to ROCK MAKER.

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