A short history of SHELX.

By G. Sheldrick. 2008

76,219 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Paul D. Adams
2. Pavel V. Afonine
3. G. Taylor
4. Nigel W. Moriarty
5. Randy J. Read
6. T. C. Terwilliger
7. G. Winter
8. A. McCoy

In Materials Chemistry

1. Paul D. Adams
2. Randy J. Read
3. Pavel V. Afonine
4. T. C. Terwilliger
5. Nigel W. Moriarty
6. T. Croll
7. G. Murshudov
8. A. McCoy

In Molecular Biology

1. Randy J. Read
2. Paul D. Adams
3. Pavel V. Afonine
4. T. C. Terwilliger
5. T. Croll
6. A. McCoy
7. Nigel W. Moriarty
8. G. Bunkoczi

In Computational Chemistry & Drug Discovery

1. Randy J. Read
2. G. Bunkoczi
3. A. McCoy
4. Paul D. Adams
5. G. Taylor
6. Pavel V. Afonine
7. G. Murshudov
8. R. Oeffner

Citations in the corpus

• Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix (2019, background): “D75, 861–877 4 Exceptions exist: for example, some procedures fill in missing reflections with hypothetically derived values (Sheldrick, 2008). to optimize runtime it creates a preliminary model that can be further improved.”
• Towards automated crystallographic structure refinement with phenix.refine (2012, methodology): “An alternative approach restraining local interatomic distances has been published by Usón et al. (1999) and is used in SHELXL (Sheldrick, 2008).”
• Using SAD data in Phaser (2011, neutral): “We have been unable to determine the substructure from these data using tools such as SHELXD and HySS.”
• Overview of the CCP4 suite and current developments (2011, methodology): “While we focus here on the CCP4 software suite, we would emphasize that comparable functionality is available in other software packages such as SHARP/autoSHARP (Vonrhein et al., 2007), SHELX (Sheldrick, 2008), ARP/wARP (Langer et al., 2008), PHENIX (Adams et al., 2010) and many others.”
• Practical suggestions for better crystal structures (2009, methodology): “For refinement advice related to specific software packages, the reader may turn to the above mentioned book by Müller et al. (1), which is based on the program SHELXL (6) and offers a large number of workshop-like practical refinement examples, or to the software documentation directly.”
• PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors. (2015, methodology): “…parameter values, the geometric parameter values themselves and the confidence factors R[F 2 > 2 (F 2)], wR(F 2) and S. Programs such as SHELXL (Sheldrick, 2008, 2015), CRYSTALS (Betteridge et al., 2003), JANA (Petřı́ček et al., 2014) and OLEX2 (Dolomanov et al., 2009) offer elaborate…”
• The macromolecular crystallography beamline of SSRF (2015, neutral): “Data processing and analysis software commonly used by protein crystallographers are available, including HKL2000 [9], iMosflm [10], XDS [11], CCP4i [12], PHENIX [13], SHELX [14] and other related programs.”
• A smoothed backbone-dependent rotamer library for proteins derived from adaptive kernel density estimates and regressions (2011, positive): “We used the software program, SIOCS (Heisen and Sheldrick, unpublished) available with SHELX (Sheldrick, 2008).”
• Crystal structures (2004, neutral): “The dramatic effect of such an approach for density modification at high resolution has been demonstrated by Altomare et al. (2008) and Sheldrick (2008).”
• TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++ (2018, methodology): “To formulate SHELX (Sheldrick, 2008, 2015) type restraints the following INP script, keywords in italic, could be used: pen_weight = 1; penalties_weighting_K1 = (Get(r_wp)/Get(r_exp))^2; do_errors_include_restraints save_best_chi2 restraint = Sqrt(w) (yt-y); where Sqrt(w) is simply the square root o”
• Introduction to phasing (2010, methodology): “SHELXE (Sheldrick, 2008) was used to calculate the centroid phases from the Harker construction and to perform density modification to break the phase ambiguity.”
• High resolution X‐ray structures of mouse major urinary protein nasal isoform in complex with pheromones (2010, background): “The structures containing SBT and 2EH were then refined to the full resolution ( 1 Å) in Shelxl.57 All structures were refined with riding hydrogens and anisotropic individual Bfactors.”