Mtz file crystallography

  • The MTZ file format is used for the storage of reflection data.
    The file contains the data and a header of metadata.
    The former is held as a table with rows representing reflections and columns representing different quantities for each reflection.
The MTZ file format is used for the storage of reflection data. The file contains the data and a header of metadata. The former is held as a table with rows representing reflections and columns representing different quantities for each reflection.
The structure of an MTZ file in Rreflections. It's a data frame. It contains the actual x-ray diffraction data from a given crystal.header. It's a named 

What Are Electron Density Maps?

Electron density maps are the end results of an X-ray structure determination

About Maps

How are the maps calculated

Reference

[Yang2016] H Yang, E Peisach, JD Westbrook, J Young, HM Berman and SK Burley

How does a merged MTZ file store Reflections X-ray data?

A merged MTZ file stores reflections x-ray data in a hierarchical way

The main purpose of collecting x-ray data is to determine the 3D structure of the molecule arranged in an ordered crystallographic lattice

Reflections related to a same molecule can come from different crystals

Is there a s column in a MTZ file?

There is no need for an S column in MTZ files - values of (4 sin**2 theta / lambda**2) are calculated and returned, for each reflection, by the calls to LRREFF and LRREFL, and the max and min values are stored in the header of the MTZ file as REAL*4 (cf old-LCF as 10000*S as INTEGER*2)

0 for centric, 1 for acentric Figures of merit

What is a MTZ file?

The MTZ file is a flat-file representation of a particular data model

We first describe the data model, and then the particular implementation used

The MTZ file can contain an arbitrary number of columns of data provided they belong to the same spacegroup (in principle, they need only belong to the same Laue group, but this is not implemented)


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