Crystallography

Crystallographic Theory

• Basics of Crystallography
• Phase problem, and Phasing
• Twinning
• R-factors
• References and links

Crystallography Software

For Specific Tasks

• Data reduction
• Molecular replacement (MR)
• Substructure determination
• Experimental phasing (SIR/MIR and SAD/MAD)
• Electron density modification
• Automated Model building
• Interactive Model building
• Refinement
• Model validation
• Model Evaluation

Automated Pipelines for Structure Solution

• Ants
• Auto-Rickshaw (Structure determination)
• AutoSHARP
• BALBES
• BNP
• CRANK
• Elves
• MrBUMP
• Phenix
• HKL2MAP

Web services

• ARP/wARP web services (model building)
• Auto-Rickshaw (Structure determination) - see example at xds:1RQW
• Bias removal server
• York suite (Balbes, Modsearch, Zanuda)
• Diffraction Anisotropy Server

Software Packages

(large packages first)

• CCP4
• CNS
• PHENIX
• SHELX C/D/E and SHELXL (homepage at [1], overview paper)
• moleman, lsqman, ... from Uppsala Software Factory
• XDS homepage and XDSwiki
• HKL homepage
• COOT
• PyMol wiki
• O
• ARP/wARP
• SHARP homepage
• Solve/Resolve
• ...

Tricks and Tips

• Solving a structure
• Model building and refinement
• Model Evaluation and Interpretation

Teaching crystallography

• [Crystallography courses on the web]
• [Test data sets]