Journal ArticleDOI
SIR2002: the program
Maria Cristina Burla,Mercedes Camalli,Benedetta Carrozzini,Giovanni Luca Cascarano,Carmelo Giacovazzo,Giampiero Polidori,Riccardo Spagna +6 more
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TLDR
Giacovazzo et al. as mentioned in this paper presented an overview of the work of the Dipartimento di Scienze della Terra Piazza UniversitaÁ, 06100 Perugia, Italy, Istituto di Cristallografia, CNR.Abstract:
Dipartimento di Scienze della Terra Piazza UniversitaÁ, 06100 Perugia, Italy, Istituto di Cristallografia, CNR, Sezione di Monterotondo, CP 10, Monterotondo Stazione, 00016 Roma, Italy, Istituto di Cristallografia, CNR, c/o Dipartimento Geomineralogico, UniversitaÁ di Bari, Campus Universitario, Via Orabona 4, 70125 Bari, Italy, and CNR, Istituto di Cristallografia c/o Dipartimento Geomineralogico, UniversitaÁ di Bari, Campus Universitario, Via Orabona 4, 70125 Bari, Italy. Correspondence e-mail: carmelo.giacovazzo@ic.cnr.itread more
Citations
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Journal ArticleDOI
WinGX and ORTEP for Windows: an update
TL;DR: The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF.
Journal ArticleDOI
SIR2004: an improved tool for crystal structure determination and refinement
Maria Cristina Burla,Rocco Caliandro,Mercedes Camalli,Benedetta Carrozzini,Giovanni Luca Cascarano,Liberato De Caro,C. Giacovazzo,Giampiero Polidori,Riccardo Spagna +8 more
TL;DR: SIR2004 as mentioned in this paper is the evolution of the SIR2002 program, which is devoted to the solution of crystal structures by direct and Patterson methods, and it is able to solve ab initio both small/medium-size structures as well as macromolecules (up to 2000 atoms in the asymmetric unit).
Journal ArticleDOI
checkCIF validation ALERTS: what they mean and how to respond.
TL;DR: This paper provides additional background information on the checkCIF procedure and additional details for a number of ALERTS along with options for how to act on them.
Journal ArticleDOI
Tetra-n-butylammonium bromide-water (1/38).
Wataru Shimada,Motoo Shiro,Hidemasa Kondo,Satoshi Takeya,Hiroyuki Oyama,Takao Ebinuma,Hideo Narita +6 more
TL;DR: Tetra-n-butylammonium bromide forms the title semi-clathrate hydrate crystal, C16H36N+·Br−·38H2O, under atmospheric pressure as mentioned in this paper.
Journal ArticleDOI
Practical suggestions for better crystal structures
TL;DR: In more complex cases, such as structures with disorders, pseudo-symmetry or twinning, crystallographic knowledge, refinement skills and experience are still vital for obtaining high-quality, publication-grade crystal structures as mentioned in this paper.
References
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Journal ArticleDOI
SIR97: a new tool for crystal structure determination and refinement
Angela Altomare,Maria Cristina Burla,Mercedes Camalli,Giovanni Luca Cascarano,Carmelo Giacovazzo,Antonietta Guagliardi,Anna Moliterni,Giampiero Polidori,Riccardo Spagna +8 more
TL;DR: SIR97 is the integration of two programs, SIR92 and CAOS, the first devoted to the solution of crystal structures by direct methods, the second to refinement via least-squares–Fourier procedures.
Journal ArticleDOI
Structure solution by minimal‐function phase refinement and Fourier filtering. II. Implementation and applications
TL;DR: The minimal function, R(psi), has been used to provide the basis for a new computer-intensive direct-methods procedure that shows potential for providing fully automatic routine solutions for structures in the 200-400 atom range.
Journal ArticleDOI
More power for direct methods: SIR2002
TL;DR: The SIR2002-N program as mentioned in this paper has two important new features: a) a figure of merit which is able to recognize the trials potentially able toprovide the correct solution; b) a procedure capable of exploiting electron density distributions misplaced with re-spect to the correct origin.
Journal ArticleDOI
SIR2000, a program for the automatic ab initio crystal structure solution of proteins.
Maria Cristina Burla,Mercedes Camalli,Benedetta Carrozzini,Giovanni Luca Cascarano,Carmelo Giacovazzo,Giampiero Polidori,Riccardo Spagna +6 more
TL;DR: A new phasing procedure is described working both in direct and in reciprocal space and it is able routinely to solve ab initio crystal structures of proteins without any use of prior information and any user intervention.
Journal ArticleDOI
SIR2000-N, a program for large and small crystal structures
Maria Cristina Burla,Mercedes Camalli,Benedetta Carrozzini,Giovanni Luca Cascarano,Carmelo Giacovazzo,Giampiero Polidori,Riccardo Spagna +6 more
TL;DR: Burla et al. as discussed by the authors used SIR2000 for ab initio solution of macromolecular crystal structures, provided that the data resolution is no lower than 1.2 A.