WO2001086271A3 - Structure factor determinations - Google Patents

Structure factor determinations Download PDF

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Publication number
WO2001086271A3
WO2001086271A3 PCT/US2001/015003 US0115003W WO0186271A3 WO 2001086271 A3 WO2001086271 A3 WO 2001086271A3 US 0115003 W US0115003 W US 0115003W WO 0186271 A3 WO0186271 A3 WO 0186271A3
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WO
WIPO (PCT)
Prior art keywords
structure factor
phase
probability distribution
reciprocal lattice
ambiguity
Prior art date
Application number
PCT/US2001/015003
Other languages
French (fr)
Other versions
WO2001086271A2 (en
Inventor
Zeljko Dzakula
Original Assignee
Molecular Simulations Inc
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Molecular Simulations Inc filed Critical Molecular Simulations Inc
Priority to GB0200722A priority Critical patent/GB2373981B/en
Publication of WO2001086271A2 publication Critical patent/WO2001086271A2/en
Publication of WO2001086271A3 publication Critical patent/WO2001086271A3/en

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Classifications

    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N23/00—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00
    • G01N23/20—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by using diffraction of the radiation by the materials, e.g. for investigating crystal structure; by using scattering of the radiation by the materials, e.g. for investigating non-crystalline materials; by using reflection of the radiation by the materials

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  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Physics & Mathematics (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Biochemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • General Physics & Mathematics (AREA)
  • Immunology (AREA)
  • Pathology (AREA)
  • Analysing Materials By The Use Of Radiation (AREA)

Abstract

A method reduces the structure factor phase ambiguity corresponding to a selected reciprocal lattice vector. The method includes generating an original phase probability distribution corresponding to a selected structure factor phase of the selected reciprocal lattice vector. The original phase probability distribution includes a first structure factor phase ambiguity. The method further includes combining the original phase probability distribution with a plurality of phase probability distributions of a plurality of structure factor phases of other reciprocal lattice vectors using a phase equation or inequality. The method further includes producing a resultant phase probability distribution for the selected structure factor phase of the selected reciprocal lattice vector. The resultant phase probability distribution includes a second structure factor phase ambiguity which is smaller than the first structure factor phase ambiguity. In addition, a method uses linear prediction analysis to define a first structure factor component for a first reflection from x-ray crystallography data. The method includes expressing the first structure factor component as a first linear equation in which the first structure factor component is equal to a sum of a first plurality of terms.
PCT/US2001/015003 2000-05-08 2001-05-08 Structure factor determinations WO2001086271A2 (en)

Priority Applications (1)

Application Number Priority Date Filing Date Title
GB0200722A GB2373981B (en) 2000-05-08 2001-05-08 Structure factor determinations

Applications Claiming Priority (4)

Application Number Priority Date Filing Date Title
US20312300P 2000-05-08 2000-05-08
US20283400P 2000-05-08 2000-05-08
US60/203,123 2000-05-08
US60/202,834 2000-05-08

Publications (2)

Publication Number Publication Date
WO2001086271A2 WO2001086271A2 (en) 2001-11-15
WO2001086271A3 true WO2001086271A3 (en) 2002-04-18

Family

ID=26898065

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US2001/015003 WO2001086271A2 (en) 2000-05-08 2001-05-08 Structure factor determinations

Country Status (2)

Country Link
GB (1) GB2373981B (en)
WO (1) WO2001086271A2 (en)

Families Citing this family (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN107589139B (en) * 2016-07-08 2019-11-12 深圳大学 A kind of SAXS calculate in oriented system structure factor calculation method and system
CN110531394A (en) * 2019-08-16 2019-12-03 桂林电子科技大学 A kind of fuzziness fast resolution algorithm and device based on case theory and least square method

Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5353236A (en) * 1992-04-23 1994-10-04 The Board Of Trustees Of The Leland Stanford University High-resolution crystallographic modelling of a macromolecule

Patent Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5353236A (en) * 1992-04-23 1994-10-04 The Board Of Trustees Of The Leland Stanford University High-resolution crystallographic modelling of a macromolecule

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
LIU YONGSHENG ET AL: "Probabilistics distribution of one-phase structure seminvariants for an isomorphous pair of structures: theoretical basis and initial applications", ACTA CRYSTALLOGRAPHICA, SECTION A (FOUNDATIONS OF CRYSTALLOGRAPHY), 1 JAN. 1996, MUNKSGAARD INTERNATIONAL BOOKSELLERS AND PUBLISHERS FOR INT. UNION CRYSTALLOGR, DENMARK, VOL. A52, PT.1, PAGE(S) 56 - 61, ISSN: 0108-7673, XP008000080 *

Also Published As

Publication number Publication date
GB2373981A (en) 2002-10-02
GB2373981B (en) 2004-05-05
GB0200722D0 (en) 2002-02-27
WO2001086271A2 (en) 2001-11-15

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