Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry最新文献_第8页

Kristallstruktur einer racemischen Lipid‐Doppelschicht bestimmt mit Synchrotronstrahlung Kristallstruktur一个racemischen脂质‐两班必定与Synchrotronstrahlung

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1990-10-01 DOI: 10.1107/S010876819000492X

Christian W. Lehmann, J. Buschmann, P. Luger, Corinna Demoulin, Jürgen-H. Fuhrhop, K. Eichhorn

引用次数: 4

Hydration in protein crystals. A neutron diffraction analysis of carbonmonoxymyoglobin 蛋白质晶体中的水合作用。碳氧肌红蛋白的中子衍射分析

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1990-04-01 DOI: 10.1107/S0108768189012607

Xiaodong Cheng, B. Schoenborn

引用次数: 75

Restrained Least-Squares Refinement of the Crystal Structure of the Ribonuclease T1(Asterisk)2(Prime)-Guanylic Acid Complex at 1.9 Angstroms Resolution 核糖核酸酶T1(Asterisk)2(Prime)-鸟酰酸配合物在1.9埃分辨率下晶体结构的约束最小二乘细化

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1987-10-16 DOI: 10.2210/PDB1RNT/PDB

R. Arni, U. Heinemann, M. Maslowska, R. Tokuoka, W. Saenger

引用次数: 9

Anisotropic thermal‐parameter refinement of the DNA dodecamer CGCGAATTCGCG by the segmented rigid‐body method DNA十二聚体CGCGAATTCGCG的各向异性热参数细化

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1985-08-01 DOI: 10.1107/S0108768185002087

S. Holbrook, R. Dickerson, Sung-Hou Kim

{"title":"Anisotropic thermal‐parameter refinement of the DNA dodecamer CGCGAATTCGCG by the segmented rigid‐body method","authors":"S. Holbrook, R. Dickerson, Sung-Hou Kim","doi":"10.1107/S0108768185002087","DOIUrl":"https://doi.org/10.1107/S0108768185002087","url":null,"abstract":"A structure-factor least-squares refinement of the deoxyoligonucleotide (CGCGAATTCGCG)2 has been conducted using a model with constraints and restraints on the positional parameters and a segmented rigid-body representation for the anisotropic temperature factors. The macromolecule was divided into subgroups each of which was treated as a rigid body in terms of both positional and thermal parameters. For each subgroup, the thermal parameters determined were elements of translation, libration and correlation (TLS) tensors. This segmented rigidbody model of thermal motion has not previously been applied to the refinement of a macromolecular crystal structure. The anisotropic thermal-parameter refinement has significantly reduced the classical R factor as judged by the Hamilton test. The resulting difference Fourier map has a considerably lower noise level allowing fifteen additional low-occupancy water positions to be identified. In addition, analysis of the anisotropic thermal parameters has revealed new information about the local mobility of the groups in the oligonucleotide. Thus, the method of segmented rigid-body anisotropic temperature-factor refinement appears to be uniquely suited to macromolecules, especially nucleic acids, where high-resolution data are usually unavailable.","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"6 1","pages":"255-262"},"PeriodicalIF":0.0,"publicationDate":"1985-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80666255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 47

Real‐space crystal structure solution. Crystal and molecular structure of laminarabiose octaacetate, C28H38O19 实空间晶体结构解决方案。八乙酸层叠糖C28H38O19的晶体和分子结构

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1985-08-01 DOI: 10.1107/S0108768185002099

S. Pérez, C. Vergelati, V. Tran

{"title":"Real‐space crystal structure solution. Crystal and molecular structure of laminarabiose octaacetate, C28H38O19","authors":"S. Pérez, C. Vergelati, V. Tran","doi":"10.1107/S0108768185002099","DOIUrl":"https://doi.org/10.1107/S0108768185002099","url":null,"abstract":"The elucidation of a crystal structure on the basis of complete minimization of intramolecular and intermolecular energy of packing has been applied to laminarabiose octaacetate. [Crystal data: Mr = 678.6, orthorhombic, P212~21, a = 10.379 (2), b = 22.943 (7), c=14.599 (4) A, Z=4, V=3476.4~ 3, Din= 1.30 (1), Dx = 1.297 Mgm -3, h(Cu Ka)= 1.54178 A, /z(Cu Ka)=0.91 mm -~, F(000)= 1432, room temperature, final R = 0.095 for 1660 observed independent reflexions.] The two D-glucose residues have the 4C~ pyranose conformation and are fl-(1 ~ 3) linked. The conformational angles ~p and ~ at the glycosidic linkage have the values -81.1 and 134.8 ° respectively. The present work establishes in an unambiguous manner the foundation of conformational analysis theory applied to the elucidation of crystal structures. It appears that intermolecular interactions in the crystal can be treated in good approximation with the intramolecular potential functions. When coupled with appropriate X-ray data, crystalline conformations may be deduced without highly refined potential functions. As compared to what is faced in polymer crystallography, where the number of packing parameters is reduced, finding a good starting point may represent the essential difficulty associated with the proposed methodology. Once a reasonable location * Laboratoire Propre du CNRS, associ6 ~ l'Universit6 Scientifique et M6dicale de Grenoble, France. f Present address: Laboratoire de Stockage et de Conservation des Denr6es Alimentaires, INRA, Centre de Recherche de Nantes, Chemin de la G6raudi6re, 44072 Nantes, France. has been found for the molecule, the minimization procedure allows one to handle a reasonable number of parameters and yet yields only a few possible structural models. At this stage, the best packing models have to be checked against X-ray structure amplitudes.","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"241 1","pages":"262-267"},"PeriodicalIF":0.0,"publicationDate":"1985-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76530143","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 11

The Refinement of Southern Bean Mosaic Virus in Reciprocal Space 南豆花叶病毒在互反空间中的细化

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1984-08-09 DOI: 10.1107/S0108768185001781

A. M. Silva, M. Rossmann

引用次数: 52

Nucleic acid binding drugs. X. A theoretical study of proflavine intercalation into RNA and DNA fragments: comparison with crystallographic results 核酸结合药物。十、丙氨酸嵌入RNA和DNA片段的理论研究:与晶体学结果的比较

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1984-08-01 DOI: 10.1107/S010876818400241X

S. Islam, S. Neidle

{"title":"Nucleic acid binding drugs. X. A theoretical study of proflavine intercalation into RNA and DNA fragments: comparison with crystallographic results","authors":"S. Islam, S. Neidle","doi":"10.1107/S010876818400241X","DOIUrl":"https://doi.org/10.1107/S010876818400241X","url":null,"abstract":"The minimum-energy structure for the interactions of the intercalation drug proflavine with the dinucleoside phosphates cytidylyl-3',5'-guanosine and deoxycytidylyl- 3',5'-deoxyguanosine have been found by means of a combination of computer graphics and empirical energy calculations. The minimum-energy positions for the drug, given the crystallographically observed nucleotide backbone conformations as starting points, are very close to the positions in the crystal structures of the complexes, with the intercalated proflavine molecule inserted from the majorgroove direction in each case. Alternative orientations for the drug were found to be much less stable. NMR studies in solution [Patel (1979). 2739-2754; Patel & Canuel (1977). Proc. Natl Acad. Sci. USA, 74, 2624-2628] are fully consistent with these observations. The finding in this study of close correspondence between observed and calculated structures for the drug complexes implies that the 'soft' parameterization of the force field used here, with its considerable advantages in computational speed over a more rigorous approach, may be especially helpful in combined molecular graphics and energetic approaches to drug-receptor binding.","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"37 1","pages":"424-429"},"PeriodicalIF":0.0,"publicationDate":"1984-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84031432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 11

An Electron Microscope Examination of Scandium Sesquisulphide, Sc2S3, and Its Mode of Disordering in the Electron Beam 倍半硫化钪Sc2S3的电子显微镜研究及其电子束中的无序模式

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1984-08-01 DOI: 10.1107/S0108768184002299

L. Otero-Díaz, K. Hiraga, J. Sellar, B. Hyde

引用次数: 5

Quantitative analysis of CBED to determine polarity and ionicity of ZnS‐type crystals CBED定量分析测定ZnS型晶体的极性和离子性

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1984-08-01 DOI: 10.1107/S010876818400224X

K. Ishizuka, J. Taftø

引用次数: 24

Structures of sodium zinc nitrilotriacetate monohydrate (173 K) and disodium hydrogen nitrilotriacetate (293 K) 一水硝基三乙酸锌钠(173 K)和硝基三乙酸氢二钠(293 K)的结构

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1984-08-01 DOI: 10.1107/S0108768184002342

J. Oliver, B. Barnett, L. C. Strickland

{"title":"Structures of sodium zinc nitrilotriacetate monohydrate (173 K) and disodium hydrogen nitrilotriacetate (293 K)","authors":"J. Oliver, B. Barnett, L. C. Strickland","doi":"10.1107/S0108768184002342","DOIUrl":"https://doi.org/10.1107/S0108768184002342","url":null,"abstract":"NaZn(C6H6NO6).H20: Mr =295\"44, orthorhombic, P212121, a = 7.869 (4), b =9.783 (6), c = 12.292 (6) A,, V = 946-3 A, 3, Z = 4, Dx = 2.07 gcm -3, A (So Kc~) = 0.71073A,, /z=27.4cm -I Final R=0.052 for 859 unique reflections. The nitrilotriacetate ion is coordinated to the Zn 2+ ion in a tetradentate fashion. The remaining two octahedral sites about the Zn 2÷ ion are occupied by O atoms of different nitrilotriacetate ions. A comparison of the structure with other published structures identifies a common geometry, termed the 'butterfly' geometry, for transition-metal complexes with nitrilotriacetate ligands. The Na ÷ ions bridge the nitrilotriacetatozinc ions thereby holding the structure intact. The water molecule is coordinated to the five-coordinate Na ÷ ion. Na2(C6H7NO6): M, = 235-10, cubic, P213, a = 9-417 (2) ~, V = 835.1 A, 3, Z = 4, Dx = 1.87 g cm -3, A(Cu K6)= 1.54178 ~, p.=23.3 cm -l Final R = 0.034 for 208 unique reflections. The structure is the first observation of the zwitterionic form of the nitrilotriacetate ion as a tridentate chelating ion. The [C6H7NO6Na]- ions are linked together by a complex network of bridging Na ÷ ions. The differences in the coordination of the nitrilotriacetate ligand to the metal ions in these structures illustrate the versatile, multidentate chelating capabilities of the ligand.","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"5 1","pages":"377-381"},"PeriodicalIF":0.0,"publicationDate":"1984-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82866149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 16