SnB: crystal structure determination via shake-and-bake
Shake‐and‐bake is a direct‐methods phasing algorithm for structure determination based on the minimal principle. SnB is a program based on shake‐and‐bake that has been used successfully to solve more than a dozen structures in a variety of space groups. The focus of this paper is on the details of t...
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| Veröffentlicht in: | Journal of applied crystallography 1994-08, Vol.27 (4), p.613-621 |
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| container_end_page | 621 |
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| container_issue | 4 |
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| container_title | Journal of applied crystallography |
| container_volume | 27 |
| creator | Miller, R. Gallo, S. M. Khalak, H. G. Weeks, C. M. |
| description | Shake‐and‐bake is a direct‐methods phasing algorithm for structure determination based on the minimal principle. SnB is a program based on shake‐and‐bake that has been used successfully to solve more than a dozen structures in a variety of space groups. The focus of this paper is on the details of this program, including its structure, system requirements, running times and the rationale for coding in a combination of C and Fortran. A summary of successful SnB applications is also provided. These include solving two previously unknown 100‐atom structures and re‐solving crambin (a structure containing the equivalent of approximately 400 fully occupied atomic positions) for the first time with a direct‐methods technique. |
| doi_str_mv | 10.1107/S0021889894000191 |
| format | Article |
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M. ; Khalak, H. G. ; Weeks, C. M.</creator><creatorcontrib>Miller, R. ; Gallo, S. M. ; Khalak, H. G. ; Weeks, C. M.</creatorcontrib><description>Shake‐and‐bake is a direct‐methods phasing algorithm for structure determination based on the minimal principle. SnB is a program based on shake‐and‐bake that has been used successfully to solve more than a dozen structures in a variety of space groups. The focus of this paper is on the details of this program, including its structure, system requirements, running times and the rationale for coding in a combination of C and Fortran. A summary of successful SnB applications is also provided. These include solving two previously unknown 100‐atom structures and re‐solving crambin (a structure containing the equivalent of approximately 400 fully occupied atomic positions) for the first time with a direct‐methods technique.</description><identifier>ISSN: 1600-5767</identifier><identifier>ISSN: 0021-8898</identifier><identifier>EISSN: 1600-5767</identifier><identifier>DOI: 10.1107/S0021889894000191</identifier><identifier>CODEN: JACGAR</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Condensed matter: structure, mechanical and thermal properties ; Exact sciences and technology ; Physics ; Single-crystal and powder diffraction ; Structure of solids and liquids; crystallography ; X-ray diffraction and scattering</subject><ispartof>Journal of applied crystallography, 1994-08, Vol.27 (4), p.613-621</ispartof><rights>1994 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4251-e9487c15dc63386f82f840c9f59c75e9e5a514ea03f88107cd1264e8b30bb6b23</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,3973,27901,27902</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=4197171$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Miller, R.</creatorcontrib><creatorcontrib>Gallo, S. M.</creatorcontrib><creatorcontrib>Khalak, H. G.</creatorcontrib><creatorcontrib>Weeks, C. M.</creatorcontrib><title>SnB: crystal structure determination via shake-and-bake</title><title>Journal of applied crystallography</title><addtitle>J. Appl. Cryst</addtitle><description>Shake‐and‐bake is a direct‐methods phasing algorithm for structure determination based on the minimal principle. SnB is a program based on shake‐and‐bake that has been used successfully to solve more than a dozen structures in a variety of space groups. The focus of this paper is on the details of this program, including its structure, system requirements, running times and the rationale for coding in a combination of C and Fortran. A summary of successful SnB applications is also provided. These include solving two previously unknown 100‐atom structures and re‐solving crambin (a structure containing the equivalent of approximately 400 fully occupied atomic positions) for the first time with a direct‐methods technique.</description><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><subject>Single-crystal and powder diffraction</subject><subject>Structure of solids and liquids; crystallography</subject><subject>X-ray diffraction and scattering</subject><issn>1600-5767</issn><issn>0021-8898</issn><issn>1600-5767</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1994</creationdate><recordtype>article</recordtype><recordid>eNqFj81OwkAYRSdGExF9AHdduK3ON51fd4IIItFEUJaT6XQaK6WQmaLy9pbUEBMXru5d3HOTg9A54EsALK6mGBOQUklFMcag4AB1gGMcM8HF4a9-jE5CeG8mXBDSQWJa9a4j67ehNmUUar-x9ca7KHO188uiMnWxqqKPwkThzSxcbKosTptyio5yUwZ39pNd9HI3mPVH8eRpeN-_mcSWEgaxU1QKCyyzPEkkzyXJJcVW5UxZwZxyzDCgzuAkl7LxsBkQTp1ME5ymPCVJF0H7a_0qBO9yvfbF0vitBqx35vqPecNctMzaBGvK3JvKFmEPUlACxG4m29lnUbrt_7963H-e93a9QeMWLULtvvao8QvNRSKYnj8O9cNoNn69xUTT5BvnSHXr</recordid><startdate>199408</startdate><enddate>199408</enddate><creator>Miller, R.</creator><creator>Gallo, S. 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M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4251-e9487c15dc63386f82f840c9f59c75e9e5a514ea03f88107cd1264e8b30bb6b23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1994</creationdate><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><topic>Single-crystal and powder diffraction</topic><topic>Structure of solids and liquids; crystallography</topic><topic>X-ray diffraction and scattering</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Miller, R.</creatorcontrib><creatorcontrib>Gallo, S. M.</creatorcontrib><creatorcontrib>Khalak, H. G.</creatorcontrib><creatorcontrib>Weeks, C. M.</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Journal of applied crystallography</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Miller, R.</au><au>Gallo, S. M.</au><au>Khalak, H. G.</au><au>Weeks, C. M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>SnB: crystal structure determination via shake-and-bake</atitle><jtitle>Journal of applied crystallography</jtitle><addtitle>J. Appl. Cryst</addtitle><date>1994-08</date><risdate>1994</risdate><volume>27</volume><issue>4</issue><spage>613</spage><epage>621</epage><pages>613-621</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><coden>JACGAR</coden><abstract>Shake‐and‐bake is a direct‐methods phasing algorithm for structure determination based on the minimal principle. SnB is a program based on shake‐and‐bake that has been used successfully to solve more than a dozen structures in a variety of space groups. The focus of this paper is on the details of this program, including its structure, system requirements, running times and the rationale for coding in a combination of C and Fortran. A summary of successful SnB applications is also provided. These include solving two previously unknown 100‐atom structures and re‐solving crambin (a structure containing the equivalent of approximately 400 fully occupied atomic positions) for the first time with a direct‐methods technique.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><doi>10.1107/S0021889894000191</doi><tpages>9</tpages></addata></record> |
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| ispartof | Journal of applied crystallography, 1994-08, Vol.27 (4), p.613-621 |
| issn | 1600-5767 0021-8898 1600-5767 |
| language | eng |
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| source | Crystallography Journals Online |
| subjects | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Physics Single-crystal and powder diffraction Structure of solids and liquids crystallography X-ray diffraction and scattering |
| title | SnB: crystal structure determination via shake-and-bake |
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