MAD techniques applied to powder data: finding the structure given the substructure

被引：2

作者：

Altomare, Angela ^{[1
]}

Burla, Maria Cristina ^{[4
]}

Cuocci, Corrado ^{[1
]}

Giacovazzo, Carmelo ^{[1
,2
]}

Gozzo, Fabia ^{[3
]}

Moliterni, Anna ^{[1
]}

Polidori, Giampiero ^{[4
]}

Rizzi, Rosanna ^{[1
]}

机构：

[1] Ist Cristallog, I-70126 Bari, Italy

[2] Univ Bari, Dipartimento Geomineral, I-70125 Bari, Italy

[3] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland

[4] Piazza Univ, Dipartimento Sci Terra, I-06100 Perugia, Italy

来源：

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2009年 / 65卷

关键词：

PROBABILITY-DISTRIBUTION FUNCTIONS; PHASE DETERMINATION; DIFFRACTION DATA; PATTERSON MAPS; REFINEMENT;

D O I：

10.1107/S0108767309016304

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The joint probability distribution function method is applied to multiple-wavelength anomalous dispersion (MAD) powder data. The distributions are calculated by assuming prior knowledge of the scattering intensities at two wavelengths and of the anomalous-scatterer substructure. The method leads to formulas estimating the full structure phases and their reliability. The procedure has been applied to two structures, one unknown and one known; the second was used as a control for the phasing procedure. In spite of the unavoidable peak overlapping in the diffraction pattern, the formulas proved to be very effective. Combined with a new algorithm for phase extension, they enabled the solution of both crystal structures. (C) 2009 International Union of Crystallography Printed in Singapore - all rights reserved

引用

页码：291 / 299

页数：9

共 17 条

[1] Automatic structure determination from powder data with EXPO2004 [J].

Altomare, A ;

Caliandro, R ;

Camalli, M ;

Cuocci, C ;

Giacovazzo, C ;

Moliterni, AGG ;

Rizzi, R .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :1025-1028

[2] Correcting resolution bias in electron density maps of organic molecules derived by direct methods from powder data [J].

Altomare, Angela ;

Cuocci, Corrado ;

Giacovazzo, Carmelo ;

Moliterni, Anna ;

Rizzi, Rosanna .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 :592-599

[3] Powder diffraction:: the new automatic least-squares Fourier recycling procedure in EXPO2005 [J].

Altomare, Angela ;

Cuocci, Corrado ;

Giacovazzo, Carmelo ;

Moliterni, Anna Grazia Giuseppina ;

Rizzi, Rosanna .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :558-562

[4] Multiple-wavelength anomalous dispersion techniques applied to powder data: a probabilistic method for finding the substructure via joint probability distribution functions [J].

Altomare, Angela ;

Belviso, Benny Danilo ;

Burla, Maria Cristina ;

Campi, Gaetano ;

Cuocci, Corrado ;

Giacovazzo, Carmelo ;

Gozzo, Fabia ;

Moliterni, Anna ;

Polidori, Giampiero ;

Rizzi, Rosanna .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2009, 42 :30-35

[5] SAD or MAD phasing: location of the anomalous scatterers [J].

Burla, MC ;

Carrozzini, B ;

Cascarano, GL ;

Giacovazzo, C ;

Polidori, G .

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2003, 59 :662-669

[6] MAD phasing:: probabilistic estimate of |Foa| [J].

Burla, MC ;

Carrozzini, B ;

Cascarano, GL ;

Giacovazzo, C ;

Polidori, G ;

Siliqi, D .

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2002, 58 :928-935

[7] On the equivalence of the Rietveld method and the correlated integrated intensities method in powder diffraction [J].

David, WIF .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :621-628

[8] The method of joint probability distribution functions applied to MAD techniques. The two-wavelength case for acentric crystals [J].

Giacovazzo, C ;

Siliqi, D .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2001, 57 :700-707

[9] THEORETICAL WEIGHTING SCHEME FOR TANGENT-FORMULA DEVELOPMENT AND REFINEMENT AND FOURIER SYNTHESIS [J].

GIACOVAZZO, C .

ACTA CRYSTALLOGRAPHICA SECTION A, 1979, 35 (SEP) :757-764

[10] Solving crystal structures from two-wavelength X-ray powder diffraction data - breaking the phase ambiguity in the noncentrosymmetric case [J].

Gu, YX ;

Liu, YD ;

Hao, Q ;

Fan, HF .

ACTA CRYSTALLOGRAPHICA SECTION A, 2000, 56 :592-595

← 1 2 →