Determining Atomic Structure

Peyman Fahimi (Université Laval, Mount Saint Vincent University, Dalhousie University)

• Unlocking ATP Synthase's New Horizons through Theoretical & Computational Analysis [Open Access]

Tanner George (Saint Mary's University)

• Using X-ray Crystallography to Confirm Structures while Discovering New Ones [Open Access]

Olex2 (courtesy of Olex2)

• Jaca A02
• Jaca A03
• Jaca A04
• Jaca A05
• Jaca A06
• Jaca B01
• Jaca B01a
• Jaca B02
• Jaca B03
• Jaca B05

• Refining Selected Atoms Anharmonically
• How Many Q-Peaks?
• Sucrose: Tweaking Hydrogen Atom Positions
• Solvent Masking in Olex2-1.3

• Omitting "Bad Reflections
• Z and Z'
• Adding and Editing Restraints and Constraints
• Selection Basics
• History Generation
• Basic Refinement

• First Steps With Olex2: Sucrose
• Olex2 and ShelX
• Modifying the Asymmetric Unit in Olex2
• Olex2 and the Weighting Scheme
• Solve and Assign in Olex2
• MgTDC – Structure Determination With Olex2
• THPP Without the Mouse
• How Many Q-Peaks?

• Olex2 and ShelX
• Toluene Across a Symmetry Element: FragmentDB
• Hirshfeld Atom Refinement in Olex2
• Sucrose: Tweaking Hydrogen Atom Positions

• O084: A Twinning Example

PDB-101

• X-Ray Crystallography
• NMR Spectroscopy
• 3D Electron Microscopy

Rigaku (courtesy of Rigaku)

• Processing of a Twinned Data Set in CrysAlisᴾʳᵒ and Structure Solution in Olex²
• XtaLAB Synergy-ED: Single Crystal Structures From Powders
• 3D-ED in Pharmaceutical Compounds: Can We Measure Everything?