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  • National Academy of Sciences  (61)
  • International Union of Crystallography (IUCr)  (15)
  • 1
    Electronic Resource
    Electronic Resource
    Structure of [2Fe—2S] ferredoxin I from Equisetum arvense at 1.8 Å resolution (1994)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 50 (1994), S. 167-174 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Ferredoxin I (Fd I) from Equisetum arvense is an iron–sulfur protein composed of 95 amino-acid residues and one [2Fe–2S] cluster. It crystallized in the space group P21, a = 30.4, b = 57.4, c = 47.5 Å and β = 78.7° with two molecules per asymmetric unit. X-ray diffraction data up to 1.8 Å resolution were collected by using a Rigaku four-circle diffractometer. The initial model of Fd I, which was derived by the molecular replacement method using a structure of the Fd I from the blue–green alga Aphanothece sacrum, was refined by molecular dynamics simulation and a least-squares minimization with stereochemical restraints. Positional parameters and isotropic temperature factors for 1420 non-H protein atoms and 183 water molecules were refined on 13 838 observed structure factors (Fo 〉 σFo) between 10.0 and 1.8 Å resolution. The final Rfactor was 17.0%, and the standard deviation of atomic position estimated by Luzzati plot [Luzzati (1952). Acta Cryst. 5, 802–810] was 0.2 Å. The electron-density map was well defined for the two independent molecules except for the N-terminal residue and the three C-terminal residues. Equivalent Cα atoms of two independent molecules in the asymmetric unit were superposed by the least-squares method with root-mean-square deviations of 0.26 Å. Reasonable structural differences were observed at a polypeptide segment having few intramolecular interactions. Highly flexible regions of the molecule were assigned from the structural differences between the two independent molecules in the crystal and the distribution of temperature factors along the polypeptide chain.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444993009588
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal structural analysis of tobacco necrosis virus at 5 Å resolution (1994)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 50 (1994), S. 878-883 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: X-ray diffraction intensities for tobacco necrosis virus crystals were collected at 5 Å resolution using a Weissenberg camera with a large cassette of radius 430 mm. The synchrotron radiation source at the Photon Factory was used. The crystal structure of the virus was obtained by 91 cycles of the non-crystallographic symmetry averaging. Secondary structures such as α-helices and β-structures were clearly identified in the electron-density map at 5 Å resolution. This virus resembles southern bean mosaic virus both in orientation of coat protein subunits and in their folding. Ordered and disordered parts of each subunit of tobacco necrosis virus are shorter and longer than the corresponding parts of the southern bean mosaic virus by 12 and 27 residues, respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444994002787
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  • 3
    Electronic Resource
    Electronic Resource
    Di-(μ-pyrazolato-N:N')-bis[(2,2'-bipyridine-N,N')platinum(II)] Bis(tetrafluoroborate) Monohydrate (1996)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 783-786 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270195014326
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  • 4
    Electronic Resource
    Electronic Resource
    1,10-Decanediol (1999)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 1685-1687 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270199008318
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  • 5
    Electronic Resource
    Electronic Resource
    1,14-Tetradecanediol (1999)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 1687-1689 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270199008112
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  • 6
    Electronic Resource
    Electronic Resource
    Maximum-entropy method: phase refinement (1992)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 48 (1992), S. 842-850 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An algorithm is described for calculating the maximum-entropy (ME) electron density map that is constrained to satisfy each of the observed structure-factor amplitudes, i.e. |Fh| − |Fhobs| = 0. The use of these phaseless constraints enables one to refine phases, and hence crystal structures, in terms of entropy. From the structure factors observed with a small molecule as well as values extrapolated from them, numerical calculations were done at various resolutions. The algorithm can be used to obtain atomic models even with 1.5 Å data, indicating that the ME method is a significant improvement over currently available direct methods. For practical purposes, the present algorithm may be used as an alternative to successive Fourier refinements following the initial stage of approximate phase determination.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767392005336
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  • 7
    Electronic Resource
    Electronic Resource
    The use of Sayre's equation in real space (1994)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 50 (1994), S. 376-383 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A method is described for minimizing a least-squares residual to Sayre's equation as a function of electron densities under the constraints that each of the observed structure factors is strictly compatible with the densities, i.e. |Fh| − |Fhobs| = 0. By evaluation of the residual in real space using fine grid sizes, the method enables one to obtain density maps of atomic resolution even with low-resolution data. Numerical calculations have been made at various resolutions for the crystal structure of a small molecule containing only C, N, O and H atoms. It has been found that the residual can be used as a good figure of merit when the resolution of the observed diffraction data is higher than 1.5–1.8 Å. With 2.0 Å data, however, several unusual structures whose residuals are lower than that of the correct structure have been found. Their existence may indicate a limitation inherent in direct methods based on the principle of `atomicity' in general.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767393013303
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  • 8
    Electronic Resource
    Electronic Resource
    The crystal and molecular structure of a calcium salt of guanylyl-3',5'-cytidine (GpC) (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 2998-3013 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740876009448
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  • 9
    Electronic Resource
    Electronic Resource
    Structure of 2'-deoxyadenosine, C10H13N5O3 (1984)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 880-882 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270184006090
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  • 10
    Electronic Resource
    Electronic Resource
    Structure of calcium thymidine 5'-phosphate dihydrate, Ca2+.C10H13N2O8P2−.2H2O (1984)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 736-738 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270184005539
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