1. Home
  2. Materials
Register training material Upload training material to Zenodo
5 materials found

Resource type: tutorial  or scientific article  or Git 

Seeing the chemistry in biology using neutron crystallography

New developments in macromolecular neutron crystallography have led to an increasing number of structures published over the last decade. Hydrogen atoms, normally invisible in most X-ray crystal structures, become visible in neutron structures. Using X-rays allows one to see structure, while...

Keywords: macromolecular neutron crystallography, biological macromolecules, neutron

Resource type: video, slides, scientific article

Seeing the chemistry in biology using neutron crystallography https://pan-training.eu/materials/seeing-the-chemistry-in-biology-using-neutron-crystallography New developments in macromolecular neutron crystallography have led to an increasing number of structures published over the last decade. Hydrogen atoms, normally invisible in most X-ray crystal structures, become visible in neutron structures. Using X-rays allows one to see structure, while neutrons allow one to reveal the chemistry inherent in these macromolecular structures. A number of surprising and sometimes controversial results have emerged from recent neutron structures; because it is difficult to see or predict hydrogen atoms in X-ray structures, when they are seen by neutrons they can be in unexpected locations with important chemical and biological consequences. Here we describe examples of chemistry seen with neutrons for the first time in biological macromolecules over the past few years. macromolecular neutron crystallography, biological macromolecules, neutron
cif2hkl

A program that computes structure factors |F^2| for neutrons, x-rays, and electrons. *cif2hkl* - CrysFML based utility for generating .lau/.laz files for e.g. McStas. *Purpose* : Reads a CIF/CFL/SHX/PCR crystallographic description and generates a HKL F^2 reflection list.

Keywords: McStas, McXtrace, CrysFML, structure factor

Resource type: Git

cif2hkl https://pan-training.eu/materials/cif2hkl A program that computes structure factors |F^2| for neutrons, x-rays, and electrons. *cif2hkl* - CrysFML based utility for generating .lau/.laz files for e.g. McStas. *Purpose* : Reads a CIF/CFL/SHX/PCR crystallographic description and generates a HKL F^2 reflection list. McStas, McXtrace, CrysFML, structure factor
iFit: a simple library to analyze data

The iFit library (pronounce [eye-fit]) is a set of methods to load, analyze, plot, fit and optimize scientific data sets and models, and export results. iFit is based on Matlab, but can also be launched without Matlab license (stand-alone version).Matlab The library focuses on doing the math...

Keywords: McStas, DFT, phonons, matlab

Resource type: Git, tool

iFit: a simple library to analyze data https://pan-training.eu/materials/ifit-a-simple-library-to-analyze-data The iFit library (pronounce [eye-fit]) is a set of methods to load, analyze, plot, fit and optimize scientific data sets and models, and export results. iFit is based on Matlab, but can also be launched without Matlab license (stand-alone version).Matlab The library focuses on doing the math right. Any text file can be imported straight away, and a large set of binary files are supported. Any data dimensionality can be handled, including event based data sets (even though not all methods do work for these). Any model can be assembled for fitting data sets. McStas, DFT, phonons, matlab
McStas and McXtrace schools

This repository contains teaching material related to McStas and McXtrace schools 2019-

Keywords: McStas, McXtrace, simulation, neutron simulation, x-ray simulation

Resource type: git, tutorial, slides, e-learning

McStas and McXtrace schools https://pan-training.eu/materials/mcstas-and-mcxtrace-schools This repository contains teaching material related to McStas and McXtrace schools 2019- McStas, McXtrace, simulation, neutron simulation, x-ray simulation PaN Community beamline users
CrystFEL tutorial

This tutorial covers most of the main steps of using CrystFEL, and is based on processing some freely available LCLS data. The aim of this page is to give an overall idea of how the programs fit together and equip you with the knowledge you need to get started with processing a serial...

Keywords: CrystFEL, data processing, crystallography, structural biology

Resource type: tutorial

CrystFEL tutorial https://pan-training.eu/materials/crystfel-tutorial This tutorial covers most of the main steps of using CrystFEL, and is based on processing some freely available LCLS data. The aim of this page is to give an overall idea of how the programs fit together and equip you with the knowledge you need to get started with processing a serial crystallography data set on your own. CrystFEL, data processing, crystallography, structural biology Photon Community crystallography