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M. Nanao, G. Sheldrick, R. Ravelli (2005)
Improving radiation-damage substructures for RIP.Acta crystallographica. Section D, Biological crystallography, 61 Pt 9
S. Lovell, Ian Davis, W. Arendall, P. Bakker, J. Word, M. Prisant, J. Richardson, D. Richardson (2003)
Structure validation by Cα geometry: ϕ,ψ and Cβ deviationProteins: Structure, 50
G. Sheldrick (2002)
Macromolecular phasing with SHELXEZeitschrift für Kristallographie - Crystalline Materials, 217
R. Stenkamp (2005)
Anatomy of a trans-cis peptide transition during least-squares refinement of rubrerythrin.Acta crystallographica. Section D, Biological crystallography, 61 Pt 12
H. Schenk (1974)
On the use of negative quartetsActa Crystallographica Section A, 30
(1985)
J. Mol. Struct
T. Pape, T. Schneider (2004)
HKL2MAP: a graphical user interface for macromolecular phasing with SHELX programsJournal of Applied Crystallography, 37
G. Sheldrick (1998)
SHELX Applications to Macromolecules
Emsley (2004)
10.1107/S0907444904019158Acta Cryst. D, 60
(2005)
Angew. Chem
R. Herbst‐Irmer, G. Sheldrick (1998)
Refinement of Twinned Structures with SHELXL97Acta Crystallographica Section A, 56
S. Fortier (1998)
Direct methods for solving macromolecular structures
(1978)
PLUTO – a Program for Displaying Molecular and Crystal Structures
T. Schneider, Jörg Kärcher, E. Pohl, P. Lubini, G. Sheldrick (2000)
Ab initio structure determination of the lantibiotic mersacidin.Acta crystallographica. Section D, Biological crystallography, 56 Pt 6
Peter Müller (2006)
Crystal structure refinement : a crystallographer's guide to SHELXL
F. Allen, Owen Johnson, G. Shields, Barry Smith, Matthew Towler (2004)
CIF applications. XV. enCIFer: a program for viewing, editing and visualizing CIFsJournal of Applied Crystallography, 37
G. Sheldrick, R. Goddard, C. Kruger (1985)
Crystallographic Computing 3: Data Collection, Structure Determination, Proteins and Databases
J. Debreczeni, G. Bunkoczi, Q. Ma, Heiko Blaser, G. Sheldrick (2003)
In-house measurement of the sulfur anomalous signal and its use for phasing.Acta crystallographica. Section D, Biological crystallography, 59 Pt 4
A. Brunger (1992)
Free R value: a novel statistical quantity for assessing the accuracy of crystal structures.Nature, 355
H. Flack, D. Schwarzenbach (1988)
On the Use of Least-Squares Restraints for Origin Fixing in Polar Space GroupsActa Crystallographica
Herbst-Irmer (1998)
10.1107/S0108768197018454Acta Cryst. B, 54
G. Sheldrick (1990)
Phase annealing in SHELX-90: direct methods for larger structuresActa Crystallographica Section A, 46
(1999)
Curr. Opin. Struct. Biol
G. Sheldrick (1997)
[37] Patterson superposition and ab initio phasing.Methods in enzymology, 276
G. Germain, P. Main, M. Woolfson (1970)
On the application of phase relationships to complex structures. II. Getting a good startActa Crystallographica Section B Structural Crystallography and Crystal Chemistry, 26
(2004)
Coot: model-building tools for molecular graphics.
J. Sieler (1989)
Crystallographic Computing 4. Techniques and New TechnologiesZeitschrift Fur Kristallographie, 189
I. Usón, E. Pohl, T. Schneider, Z. Dauter, A. Schmidt, H. Fritz, G. Sheldrick (1999)
1.7 A structure of the stabilized REIv mutant T39K. Application of local NCS restraints.Acta crystallographica. Section D, Biological crystallography, 55 Pt 6
W. Lindemann (1983)
Computational crystallography edited by D. SayreActa Crystallographica Section A, 39
(1987)
Patterson and Pattersons
I. Usón, Clare Stevenson, D. Lawson, G. Sheldrick (2007)
Structure determination of the O-methyltransferase NovP using the 'free lunch algorithm' as implemented in SHELXE.Acta crystallographica. Section D, Biological crystallography, 63 Pt 10
Bunkóczi (2005)
10.1002/ange.200461933Angew. Chem., 117
Russ Miller, S. Gallo, H. Khalak, C. Weeks (1994)
SnB: crystal structure determination via shake-and-bakeJournal of Applied Crystallography, 27
Sheldrick A short history of SHELX 121 feature articles
(2003)
Acta Cryst. D59
E. Parisini, F. Capozzi, P. Lubini, V. Lamzin, C. Luchinat, G. Sheldrick (1999)
Ab initio solution and refinement of two high-potential iron protein structures at atomic resolution.Acta crystallographica. Section D, Biological crystallography, 55 Pt 11
(2000)
J. Appl. Cryst
(1993)
Science
(2002)
Z. Kristallogr
I. Usón, G. Sheldrick, E. Fortelle, G. Bricogne, S. Marco, J. Priestle, M. Grütter, P. Mittl (1999)
The 1.2 A crystal structure of hirustasin reveals the intrinsic flexibility of a family of highly disulphide-bridged inhibitors.Structure, 7 1
K. Diederichs (2000)
Computing in macromolecular crystallography using a parallel architectureJournal of Applied Crystallography, 33
J. Debreczeni, B. Girmann, A. Zeeck, R. Krätzner, G. Sheldrick (2003)
Structure of viscotoxin A3: disulfide location from weak SAD data.Acta crystallographica. Section D, Biological crystallography, 59 Pt 12
J. Waser (1963)
Least-squares refinement with subsidiary conditionsActa Crystallographica, 16
G. Sheldrick (1985)
Computing aspects of crystal structure determinationJournal of Molecular Structure, 130
M. Yao, Y. Yasutake, H. Morita, I. Tanaka (2005)
Structure of the type I L-asparaginase from the hyperthermophilic archaeon Pyrococcus horikoshii at 2.16 angstroms resolution.Acta crystallographica. Section D, Biological crystallography, 61 Pt 3
(2001)
International Tables for Macromolecular Crystallography
(1997)
Methods Enzymol
G. Sheldrick, R. Gould (1995)
Structure solution by iterative peaklist optimization and tangent expansion in space group P1Acta Crystallographica Section B-structural Science, 51
Clare Dobbs, I. Bonnell, J. Pringle (2006)
The formation of molecular clouds in spiral galaxiesMonthly Notices of the Royal Astronomical Society, 371
P. Paufler (1995)
Crystallographic Computing 6. A Window on Modern Crystallography.Zeitschrift Fur Kristallographie, 210
(1992)
Nature
J. Cuesta-Seijo, M. Weiss, G. Sheldrick (2006)
Serendipitous SAD phasing of an echinomycin-(ACGTACGT)2 bisintercalation complex.Acta crystallographica. Section D, Biological crystallography, 62 Pt 4
(2003)
Proteins Struct
G. Bunkoczi, L. Vértesy, G. Sheldrick (2005)
The antiviral antibiotic feglymycin: first direct-methods solution of a 1000+ equal-atom structure.Angewandte Chemie, 44 9
D. Cruickshank (1999)
Remarks about protein structure precision.Acta crystallographica. Section D, Biological crystallography, 55 Pt 3
K. Cowtan, Lynn Eyck (2000)
Eigensystem analysis of the refinement of a small metalloprotein.Acta crystallographica. Section D, Biological crystallography, 56 Pt 7
Peter Müller, R. Herbst‐Irmer, A. Spek, T. Schneider, M. Sawaya (2006)
Crystal Structure Refinement
D. Moras, A. Podjarny, J. Thierry (1992)
Crystallographic computing 5: from chemistry to biology: papers presented at the International School in crystallographic computing held at Bischenberg, France, 29 July -- 5 August 1990
T. Schneider, G. Sheldrick (2002)
Substructure solution with SHELXD.Acta crystallographica. Section D, Biological crystallography, 58 Pt 10 Pt 2
I. Usón, G. Sheldrick (1999)
Advances in direct methods for protein crystallography.Current opinion in structural biology, 9 5
H. Einspahr (1993)
Crystallographic computing 5: from chemistry to biology edited by D. Moras, A. D. Podjarny and J. C. Thierry
M. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G. Cascarano, L. Caro, C. Giacovazzo, G. Polidori, R. Spagna (2005)
SIR2004: an improved tool for crystal structure determination and refinementJournal of Applied Crystallography, 38
R. Miller, G. DeTitta, R. Jones, D. Langs, C. Weeks, H. Hauptman (1993)
On the application of the minimal principle to solve unknown structures.Science, 259 5100
R. Herbst‐Irmer, G. Sheldrick (2002)
Refinement of obverse/reverse twins.Acta crystallographica. Section B, Structural science, 58 Pt 3 Pt 2
J. Glusker (1986)
Crystallographic computing 3: Data collection, structure determination, proteins, and databases edited by G. M. Sheldrick, C. Krüger and R. GoddardActa Crystallographica Section B-structural Science, 42
G. Sheldrick, Z. Dauter, K. Wilson, H. Hope, L. Sieker (1993)
The application of direct methods and Patterson interpretation to high-resolution native protein data.Acta crystallographica. Section D, Biological crystallography, 49 Pt 1
C. Frazão, C. Soares, M. Carrondo, E. Pohl, Z. Dauter, K. Wilson, M. Hervás, J. Navarro, M. Rosa, G. Sheldrick (1995)
Ab initio determination of the crystal structure of cytochrome c6 and comparison with plastocyanin.Structure, 3 11
BY Flack (1983)
On enantiomorph‐polarity estimationActa Crystallographica Section A, 39
J. Debreczeni, G. Bunkoczi, B. Girmann, G. Sheldrick (2003)
In-house phase determination of the lima bean trypsin inhibitor: a low-resolution sulfur-SAD case.Acta crystallographica. Section D, Biological crystallography, 59 Pt 2
G. Sheldrick, T. Schneider (1997)
SHELXL: high-resolution refinement.Methods in enzymology, 277
A. Rae, A. Blake (1966)
X‐ray data correlation through common reflexionsActa Crystallographica, 20
J. Konnert (1976)
A restrained-parameter structure-factor least-squares refinement procedure for large asymmetric unitsActa Crystallographica Section A, 32
(1996)
Anal. Quim. Int. Ed
R. Caliandro, B. Carrozzini, G. Cascarano, L. Caro, C. Giacovazzo, D. Siliqi (2005)
Phasing at resolution higher than the experimental resolution.Acta crystallographica. Section D, Biological crystallography, 61 Pt 5
An account is given of the development of the SHELX system of computer programs from SHELX‐76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less‐successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small‐molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high‐resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high‐throughput phasing. This paper could serve as a general literature citation when one or more of the open‐source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal‐structure determination.
Acta Crystallographica Section A Foundations of Crystallography – Wiley
Published: Jan 1, 2008
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