Seminar: "Advanced Crystal Structure Analysis"

This is the list of topics for the Oberseminar "Advanced Crystal Structure Analysis".

All seminars take place in the Hodgkin Seminar room (MN26), Thursdays, and start at 9.00am

Please send comments, corrections, etc. to

Seminar List Winter Term 2014/2015

Topics for the seminars of winter term 2014/2015
Date Title Speaker
Oct 23rd, 2014 TDS in Charge Density Refinement - a first step towards experimental correction Benedikt Niepötter
Oct 30th, 2014
Nov 06th, 2014 Computational Algorithms I: Symmetry in reciprocal space George Sheldrick
Nov 13rd, 2014 Status report: predicting hydrogen positions in crystals Claudia Wandkte née Orben
Nov 18th, 2014, at 2PM Crystallography at its Extremes: Early-Stage Refinement of RNA Pol I & Ion Occupancies at 2Å Resolution Tim Grüne
Nov 27th, 2014 Enhanced Rigid Bond Testing: A method for validating crystal structures Jens Lübben
Dec 04th, 2014
Dec 11th, 2014 Discussion on the validity of the Rfree concept in charge density refinements Lennard Krause
Dec 18th, 2014
Dec 25th, 2014
Jan 01st, 2015
Jan 08th, 2015
Jan 15th, 2015
Jan 22nd, 2015
Jan 29th, 2015
Feb 05th, 2015

Seminar List Summer Term 2014

Topics for the seminars of summer term 2014
Date Title Speaker
Apr 24th, 2014 tba Jens Lübben
May 1st, 2014 Tag der Arbeit
May 8th, 2014 Electron Density Studies of S4N4 - Rfree and Paired Refinement Christian Schürmann
May 15th, 2014 Best of the DGK: "Combined AIM, ELI-D and ASF analysis of asymmetric Zincocenes" C. Orben
May 22nd, 2014 An Empirical Correction for the Low Energy Contamination of Mirror Focused X-Ray Radiation Lennard Krause
May 29th, 2014 Christi Himmelfahrt
Jun 5th, 2014 Journal Club Felix Engelhardt
Jun 12th, 2014 Automatic structure solution for weak anomalous data Navraj S. Pannu
Jun 19th, 2014 Inelastic Neutron Scattering with a simultaneous Raman experiment on Paracyclophane Hilke Wolf
Jun 26th, 2014
Jul 3th, 2014
Jul 10th, 2014 Generation of Stereochemical Restraints for SHELXL with the GRADE Web Server Julian Holstein
Jul 17th, 2014 Modern Cross Validation in Crystallography Tim Grüne
Jul 24th, 2014 The Present of Arcimboldo Isabel Usón
Jul 31th, 2014 The Future of Arcimboldo Isabel Usón

Seminar List Winter Term 2013/2014

Topics for the seminars of winter term 2013/2014
Date Title Speaker
Oct 24th, 2013 Best of the ECM 2013 Claudia Orben and Jens Lübben
Oct 31th, 2013 Direct methods and the structure of an RNA double helix. George Sheldrick
Nov 7th, 2013 The effect of water on an imidazolium-based ionic liquid Sofiane Saouane
Nov 14th, 2013 XDS for Small Molecule Data Tim Grüne
Nov 21th, 2013 Quantification of Instrument Errors Hilke Wolf and Benedikt Niepötter
Nov 28th, 2013
Dec 5th, 2013 Slow dehydration of 70S ribosome crystals - a method of desperation. From no/20-30A to 3 A resolution Sergei Trakhanov
Dec 12th, 2013
Dec 19th, 2013 Slow dehydration of protein crystals. Changing resolution, unit cell dimension and space groups at will Sergei Trakhanov
Jan 9th, 2014
Jan 16th, 2014 High-pressure hydrates of β-cyclodextrin Rubén Granero
Jan 23th, 2014 Hydrogen bonds Claudia Orben
Jan 30th, 2014 Macromolecular Methods for Charge Density Investigations Regine Herbst-Irmer
Feb 6th, 2014 Unexpected Electron Density Distribution in Carbene Complexes Birger Dittrich
Mar 6th, 2014 DGK-2014: "Refinement of Macromolecular Structures against Neutron Data with SHELXL-2013" Tim Gruene

Seminar List Summer 2013

List of seminars summer term 2013
Date Title Speaker
Apr 11th, 2013 tba Christian Volkmann
Apr 18th, 2013 mrtailor and external restraints for low resolution refinement Tim Grüne
Apr 25th, 2013 How does shelxt determine the space group? George Sheldrick
May 02nd, 2013 Phasetransitions in Paracyclophane Hilke Wolf
May 09th, 2013 Holiday (Ascension)
May 16th, 2013 Charge density analysis of Sililone Benedikt Niepötter
May 23th, 2013 Invarioms in a nutshell (tbc) Jens Lübben
May 30th, 2013 no seminar -
Jun 06th, 2013 Invariom refinement of crystal structures of derivatives of Quinazoline-4-one and Benzimidazole Akmal Tojiboev
Jun 13th, 2013 The bond valence method George Sheldrick
Jun 20th, 2013 Generating H-ADP from the Invariom database Jens Lübben
Jun 27th, 2013 no seminar -
Jul 04th, 2013 Restraints for supramolecular crystallography Julian Holstein
Jul 11th, 2013 Fast quantitative diffraction Crystallite Size Distributions analysis Marwen Chaouachi

Seminar List Winter 2012/2013

List ofseminars winter term 2012/2013
Date Title Speaker
Oct 25th, 2012 The SFAC Card and the Cromer-Mann-Parameters (N.B.: The refmac5 'bug' mentioned on p. 21 has disappeared in Version 5.7.0032. Thanks to Garib Murshudov for sorting this out.) Tim Grüne
Nov 1st, 2012 High-pressure methodologies for physical form screening of pharmaceuticals Francesca Fabbiani
Nov 8th, 2012 Data Scaling with SADABS George Sheldrick
Nov 15th, 2012 Crystal Chemistry of Organic Semiconductors: Rubrene and its Substitution Derivatives Stefano Bergantin
Nov 22nd, 2012 no seminar
Nov 29th, 2012 Small molecule crystallography with X-ray radiation generated by self-amplification of spontaneous emission Mirko Scholz
Dec 6th, 2012 Two isomers of Hexasilabenzene in an Experimental Charge Density Study Daniel Kratzert
Dec 13th, 2012 Molecular replacement and density modification Andrea Thorn
Jan 10th, 2013 A comparison between a Silver- and a Molybdenum microfocus X-ray source Lennard Krause
Jan 17th, 2013 Shade correction for DACs: The case of a cell with two different opening angles Rubén Granero García
Jan 24th, 2013 Molecular Replacement: A Low Protein Sequence Identity Case Navdeep Sidhu
Jan 31st, 2013 Postponed
Feb 07th, 2013 tba J. Hey
Feb 14th, 2013 Radiation Damage Studies Kevin Pröpper
Mar 7th, 2013 FEL diffraction imaging of superfluid He droplets and embedded Xe clusters Andrey Vilesov

Seminar List Summer 2012

List of shelx seminars summer term 2012"
Date Title Speaker
Apr 19th, 2012 The use of simulated annealing for struture solution from high-pressure data Rubén Granero García
Apr 26th, 2012 Preliminary Refinement of a Deuterated Rubredoxin Neutron data set with shelxl Tim Grüne
May 3rd, 2012 Resolution Dependent Scaling - a Solution for Problems in a Multipole Refinement? Regine Herbst-Irmer
May 10th, 2012 Crystallisation of ionic liquids under non-ambient conditions Sofiane Saouane
May 17th, 2012 holiday
May 24th, 2012 TBA Christian Volkmann
May 31th, 2012 Progress report on shelxl George Sheldrick
Jun 07th, 2012 Bonded atom spherical scattering factors - current developments Claudia Orben
Jun 14th, 2012 Determining the electron density distribution from high-pressure data Francesca Fabbiani
Jun 21th, 2012 Solvent models Andrea Thorn
Jun 28th, 2012 A novel hydrate of α-cyclodextrin crystallised under high-pressure conditions Rubén Granero García
Jul 05th, 2012 Bayesian and Maximum Entropy Methods Navdeep Sidhu
Jul 12th, 2012 Molecular and lattice vibrations from Einstein/Debye to Born/van Karman Birger Dittrich
Jul 19th, 2012 DNA - Protein Complex Structure Prediction: Ab initio Complex structure-solution via ARCimboldo and SHELXE Kevin Pröpper

Seminar List Winter 2011/2012

List of shelx seminars 2011"
Date Title Speaker
Oct 13th, 2011 Practice talk Habilitation: Polymorphism B. Dittrich
Oct 27th, 2011 "Experience with borderline Sulphur-SAD" A. Thorn
Nov 3rd, 2011 "Anharmonic motion and its visualization in MoleCoolQt" C. Hübschle
Nov 10th, 2011 "High-pressure crystallography" F. Fabbiani
Nov 17st, 2011 ShelXle C. Hübschle
Nov 24th, 2011 Twinning A. Thorn
Dec 1st, 2011 "Herleitung sphärischer Atomformfaktoren" J. Holstein
Dec 8th, 2011 "Anharmonic Motion" R. Herbst-Irmer
Dec 15th, 2011
Jan 12th, 2012 Summary CCP4 study weekend T. Grüne
Jan 19th, 2012 "Summary Crystallographic Computing School 2011" N. Sidhu
Jan 26th, 2012 XPREP, SADABS, and TWINABS G. Sheldrick
Feb 2th, 2012 "Newest inorganic structures evaluated with Invarioms" K. Pröpper
Feb 9th, 2012 Summary Ph.D. work N. Sidhu

Seminar List Winter 2010/2011

List of shelx seminars 2011
Date Title Speaker
Thu Oct 28, 2010 Introduction to Phasing G. M. Sheldrick
Thu Nov 04, 2010 shelx c/d/e (practice talk for the CCP4 workshop in Japan) A. Thorn
Thu Nov 11, 2010 Introduction to charge density crystallography B. Dittrich
Thu Nov 18, 2010 Chemical Properties of fluoroquinolone antibiotics J. Holstein
Thu Nov 25, 2010 Mopro and new features in MoleCoolQt C. Hübschle
Thu Dec 2, 2010 Anisotropic Displacement Parameters (ADP's) B. Dittrich
Thu Dec 9, 2010 Restraints and Refinement Philosopy G. M. Sheldrick
Thu Dec 16, 2010 TLS and rigid body restraints A. Thorn
Thu Jan 6, 2011 no seminar: CCP4 study week-end -
Thu Jan 13, 2011 Neutron Crystallography & Laue Diffraction Tim Grüne
Thu Jan 20, 2011 Highlights from the CCP4 study week-end T. Grüne
Thu Jan 27, 2011 Current status of linShelx C. Hübschle
Thu Feb 3, 2011 Thiopeptides - Thiostrepton K. Pröpper
Thu Feb 10, 2011 N/N B. Dittrich

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