DOI: 10.1002/masy.19880150103. X‐ray crystallography at macromolecular resolution: A solution of the phase problem

X‐ray crystallography at macromolecular resolution: A solution of the phase problem

10.1002/masy.19880150103

Crossref journal-article

Wiley

Makromolekulare Chemie. Macromolecular Symposia (311)

Abstract

AbstractThe problem of crystal structure analysis at macromolecular resolution is tackled using notions borrowed from small‐angle solution‐scattering studies. The mathematical procedure ‐ essentially a pattern recognition approach ‐ consists of generating all the phase combinations compatible with the data and screening them: the critical steps are the choice of the “pattern” and of the criteria which preside the “recognition”. Two strategies are adopted. One is based upon use of the histogram of the electron density maps, a function more dependent on chemical composition than on physical structure: the histograms of samples of different structure and similar chemical composition are compared in search for similarity. The other strategy operates on the electron density maps and involves the principle of maximum smoothness. From the practical viewpoint, one single parameter, (Δp)4, is found to play an outstanding role in the two cases. Algorithms are worked out, implemented on the computer and tested using a variety of lipid‐water phases. The comparison of samples of different structure and similar chemical composition is found to provide a powerful screening criterion. The principle of maximum smoothness is also of great help, at least to the extent that the electron density distribution is a fairly smooth function, devoid of sharp peaks (associated with heavy atoms). The practical aspects of the algorithms are discussed, as well as their possible application to crystallographic problems of more general interest.

Bibliography

Luzzati, V., Mariani, P., & Delacroix, H. (1988). Xâray crystallography at macromolecular resolution: A solution of the phase problem. Makromolekulare Chemie. Macromolecular Symposia, 15(1), 1â17. Portico.

Authors 3

V. Luzzati (first)
P. Mariani (additional)
H. Delacroix (additional)

References 21 Referenced 46

10.1146/annurev.bb.09.060180.000245
10.1107/S0021889886090015
{'key': 'e_1_2_1_4_2', 'first-page': '90', 'volume-title': 'Methods in Enzymology', 'author': 'Wang B. C.', 'year': '1985'} / Methods in Enzymology by Wang B. C. (1985)
10.1016/0022-2836(84)90382-6
10.1016/0022-2836(87)90722-4
10.1063/1.1674810
A.Tardieu Thèse Université Paris‐Sud (1972).
{'key': 'e_1_2_1_9_2', 'first-page': '71', 'volume-title': 'Biological Membranes', 'author': 'Luzzati V.', 'year': '1968'} / Biological Membranes by Luzzati V. (1968)
10.1146/annurev.pc.25.100174.000455
10.1016/0022-2836(72)90335-X
10.1107/S0108767384000866 / Acta Cryst. by Bricogne G. (1984)
10.1107/S0108767385000241
10.1107/S0365110X49000813
{'key': 'e_1_2_1_15_2', 'first-page': '1', 'volume-title': 'Biological Membranes', 'author': 'Shipley G. G.', 'year': '1973'} / Biological Membranes by Shipley G. G. (1973)
10.1016/0022-2836(85)90032-4
10.1038/303612a0
10.1038/215701a0
10.1038/220485a0
10.1038/2181031a0
V.Luzzati P.MarianiandT.Gulik‐Krzyiwicki Les Houches Workshop “Physics of Amphiphilic Layers” Springer‐Verlag Berlin (in press).
10.1524/zkri.1984.168.1-4.213

Dates

Type	When
Created	14 years, 5 months ago (March 5, 2011, 11:41 a.m.)
Deposited	1 year, 10 months ago (Oct. 21, 2023, 11:33 a.m.)
Indexed	1 year, 7 months ago (Jan. 12, 2024, 11:25 a.m.)
Issued	37 years, 5 months ago (March 1, 1988)
Published	37 years, 5 months ago (March 1, 1988)
Published Online	14 years, 5 months ago (March 2, 2011)
Published Print	37 years, 5 months ago (March 1, 1988)

Funders 0

None

BibTeX

@article{Luzzati_1988, title={X‐ray crystallography at macromolecular resolution: A solution of the phase problem}, volume={15}, ISSN={0258-0322}, url={http://dx.doi.org/10.1002/masy.19880150103}, DOI={10.1002/masy.19880150103}, number={1}, journal={Makromolekulare Chemie. Macromolecular Symposia}, publisher={Wiley}, author={Luzzati, V. and Mariani, P. and Delacroix, H.}, year={1988}, month=mar, pages={1–17} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        1,
        12
      ]
    ],
    "date-time": "2024-01-12T16:25:41Z",
    "timestamp": 1705076741396
  },
  "reference-count": 21,
  "publisher": "Wiley",
  "issue": "1",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2011,
            3,
            2
          ]
        ],
        "date-time": "2011-03-02T00:00:00Z",
        "timestamp": 1299024000000
      },
      "content-version": "vor",
      "delay-in-days": 8401,
      "URL": "http://onlinelibrary.wiley.com/termsAndConditions#vor"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1988,
        3
      ]
    ]
  },
  "abstract": "<jats:title>Abstract</jats:title><jats:p>The problem of crystal structure analysis at macromolecular resolution is tackled using notions borrowed from small\u2010angle solution\u2010scattering studies. The mathematical procedure \u2010 essentially a pattern recognition approach \u2010 consists of generating all the phase combinations compatible with the data and screening them: the critical steps are the choice of the \u201cpattern\u201d and of the criteria which preside the \u201crecognition\u201d. Two strategies are adopted. One is based upon use of the histogram of the electron density maps, a function more dependent on chemical composition than on physical structure: the histograms of samples of different structure and similar chemical composition are compared in search for similarity. The other strategy operates on the electron density maps and involves the principle of maximum smoothness. From the practical viewpoint, one single parameter, (\u0394<jats:italic>p</jats:italic>)<jats:sup>4</jats:sup>, is found to play an outstanding role in the two cases. Algorithms are worked out, implemented on the computer and tested using a variety of lipid\u2010water phases. The comparison of samples of different structure and similar chemical composition is found to provide a powerful screening criterion. The principle of maximum smoothness is also of great help, at least to the extent that the electron density distribution is a fairly smooth function, devoid of sharp peaks (associated with heavy atoms). The practical aspects of the algorithms are discussed, as well as their possible application to crystallographic problems of more general interest.</jats:p>",
  "DOI": "10.1002/masy.19880150103",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2011,
        3,
        5
      ]
    ],
    "date-time": "2011-03-05T16:41:28Z",
    "timestamp": 1299343288000
  },
  "page": "1-17",
  "source": "Crossref",
  "is-referenced-by-count": 46,
  "title": "X\u2010ray crystallography at macromolecular resolution: A solution of the phase problem",
  "prefix": "10.1002",
  "volume": "15",
  "author": [
    {
      "given": "V.",
      "family": "Luzzati",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "P.",
      "family": "Mariani",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "H.",
      "family": "Delacroix",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "311",
  "published-online": {
    "date-parts": [
      [
        2011,
        3,
        2
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_2_1_2_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1146/annurev.bb.09.060180.000245"
    },
    {
      "key": "e_1_2_1_3_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1107/S0021889886090015"
    },
    {
      "key": "e_1_2_1_4_2",
      "first-page": "90",
      "volume-title": "Methods in Enzymology",
      "author": "Wang B. C.",
      "year": "1985"
    },
    {
      "key": "e_1_2_1_5_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0022-2836(84)90382-6"
    },
    {
      "key": "e_1_2_1_6_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0022-2836(87)90722-4"
    },
    {
      "key": "e_1_2_1_7_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1674810"
    },
    {
      "key": "e_1_2_1_8_2",
      "unstructured": "A.Tardieu Th\u00e8se Universit\u00e9 Paris\u2010Sud (1972)."
    },
    {
      "key": "e_1_2_1_9_2",
      "first-page": "71",
      "volume-title": "Biological Membranes",
      "author": "Luzzati V.",
      "year": "1968"
    },
    {
      "key": "e_1_2_1_10_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1146/annurev.pc.25.100174.000455"
    },
    {
      "key": "e_1_2_1_11_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0022-2836(72)90335-X"
    },
    {
      "key": "e_1_2_1_12_2",
      "doi-asserted-by": "crossref",
      "first-page": "410",
      "DOI": "10.1107/S0108767384000866",
      "volume": "40",
      "author": "Bricogne G.",
      "year": "1984",
      "journal-title": "Acta Cryst."
    },
    {
      "key": "e_1_2_1_13_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1107/S0108767385000241"
    },
    {
      "key": "e_1_2_1_14_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1107/S0365110X49000813"
    },
    {
      "key": "e_1_2_1_15_2",
      "first-page": "1",
      "volume-title": "Biological Membranes",
      "author": "Shipley G. G.",
      "year": "1973"
    },
    {
      "key": "e_1_2_1_16_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0022-2836(85)90032-4"
    },
    {
      "key": "e_1_2_1_17_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/303612a0"
    },
    {
      "key": "e_1_2_1_18_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/215701a0"
    },
    {
      "key": "e_1_2_1_19_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/220485a0"
    },
    {
      "key": "e_1_2_1_20_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/2181031a0"
    },
    {
      "key": "e_1_2_1_21_2",
      "unstructured": "V.Luzzati P.MarianiandT.Gulik\u2010Krzyiwicki Les Houches Workshop \u201cPhysics of Amphiphilic Layers\u201d Springer\u2010Verlag Berlin (in press)."
    },
    {
      "key": "e_1_2_1_22_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1524/zkri.1984.168.1-4.213"
    }
  ],
  "container-title": "Makromolekulare Chemie. Macromolecular Symposia",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fmasy.19880150103",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fmasy.19880150103",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/masy.19880150103",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        10,
        21
      ]
    ],
    "date-time": "2023-10-21T15:33:36Z",
    "timestamp": 1697902416000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://onlinelibrary.wiley.com/doi/10.1002/masy.19880150103"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1988,
        3
      ]
    ]
  },
  "references-count": 21,
  "journal-issue": {
    "issue": "1",
    "published-print": {
      "date-parts": [
        [
          1988,
          3
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1002/masy.19880150103"
  ],
  "URL": "http://dx.doi.org/10.1002/masy.19880150103",
  "relation": {},
  "ISSN": [
    "0258-0322"
  ],
  "subject": [],
  "container-title-short": "Makromolekulare Chemie. Macromolecular Symposia",
  "published": {
    "date-parts": [
      [
        1988,
        3
      ]
    ]
  }
}