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PDB2INS: bridging the gap between small-molecule and macromolecular refinement.

Lübben AV, Sheldrick GM.

J Appl Crystallogr. 2019 May 14;52(Pt 3):669-673. doi: 10.1107/S1600576719005478. eCollection 2019 Jun 1.


Aspherical scattering factors for SHELXL - model, implementation and application.

Lübben J, Wandtke CM, Hübschle CB, Ruf M, Sheldrick GM, Dittrich B.

Acta Crystallogr A Found Adv. 2019 Jan 1;75(Pt 1):50-62. doi: 10.1107/S2053273318013840. Epub 2019 Jan 1.


An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features.

Usón I, Sheldrick GM.

Acta Crystallogr D Struct Biol. 2018 Feb 1;74(Pt 2):106-116. doi: 10.1107/S2059798317015121. Epub 2018 Feb 1.


Combining phase information in reciprocal space for molecular replacement with partial models.

Millán C, Sammito M, Garcia-Ferrer I, Goulas T, Sheldrick GM, Usón I.

Acta Crystallogr D Biol Crystallogr. 2015 Sep;71(Pt 9):1931-45. doi: 10.1107/S1399004715013127. Epub 2015 Aug 25.


Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination.

Krause L, Herbst-Irmer R, Sheldrick GM, Stalke D.

J Appl Crystallogr. 2015 Jan 30;48(Pt 1):3-10. eCollection 2015 Feb 1.


On the temperature dependence of H-U(iso) in the riding hydrogen model.

Lübben J, Volkmann C, Grabowsky S, Edwards A, Morgenroth W, Fabbiani FP, Sheldrick GM, Dittrich B.

Acta Crystallogr A Found Adv. 2014 Jul;70(Pt 4):309-16. doi: 10.1107/S2053273314010626. Epub 2014 May 28.


Crystal structure refinement with SHELXL.

Sheldrick GM.

Acta Crystallogr C Struct Chem. 2015 Jan;71(Pt 1):3-8. doi: 10.1107/S2053229614024218. Epub 2015 Jan 1.


SHELXT - integrated space-group and crystal-structure determination.

Sheldrick GM.

Acta Crystallogr A Found Adv. 2015 Jan;71(Pt 1):3-8. doi: 10.1107/S2053273314026370. Epub 2015 Jan 1.


Triostin a derived cyclopeptide as architectural template for the alignment of four recognition units.

Kotyrba UM, Pröpper K, Sachs EF, Myanovska A, Joppe T, Lissy F, Sheldrick GM, Koszinowski K, Diederichsen U.

ChemistryOpen. 2014 Aug;3(4):152-60. doi: 10.1002/open.201400001. Epub 2014 Jul 9.


Ion permeation in K⁺ channels occurs by direct Coulomb knock-on.

Köpfer DA, Song C, Gruene T, Sheldrick GM, Zachariae U, de Groot BL.

Science. 2014 Oct 17;346(6207):352-5. doi: 10.1126/science.1254840.


Molecular architecture with carbohydrate functionalized β-peptides adopting 314-helical conformation.

Pawar NJ, Sidhu NS, Sheldrick GM, Dhavale DD, Diederichsen U.

Beilstein J Org Chem. 2014 Apr 28;10:948-55. doi: 10.3762/bjoc.10.93. eCollection 2014.


Structure solution of DNA-binding proteins and complexes with ARCIMBOLDO libraries.

Pröpper K, Meindl K, Sammito M, Dittrich B, Sheldrick GM, Pohl E, Usón I.

Acta Crystallogr D Biol Crystallogr. 2014 Jun;70(Pt 6):1743-57. doi: 10.1107/S1399004714007603. Epub 2014 May 30.


Structure of sulfamidase provides insight into the molecular pathology of mucopolysaccharidosis IIIA.

Sidhu NS, Schreiber K, Pröpper K, Becker S, Usón I, Sheldrick GM, Gärtner J, Krätzner R, Steinfeld R.

Acta Crystallogr D Biol Crystallogr. 2014 May;70(Pt 5):1321-35. doi: 10.1107/S1399004714002739. Epub 2014 Apr 30.


Refinement of macromolecular structures against neutron data with SHELXL2013.

Gruene T, Hahn HW, Luebben AV, Meilleur F, Sheldrick GM.

J Appl Crystallogr. 2013 Dec 7;47(Pt 1):462-466. eCollection 2014 Feb 1.


Validation of metal-binding sites in macromolecular structures with the CheckMyMetal web server.

Zheng H, Chordia MD, Cooper DR, Chruszcz M, Müller P, Sheldrick GM, Minor W.

Nat Protoc. 2014 Jan;9(1):156-70. doi: 10.1038/nprot.2013.172. Epub 2013 Dec 19.


Extending molecular-replacement solutions with SHELXE.

Thorn A, Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2013 Nov;69(Pt 11):2251-6. doi: 10.1107/S0907444913027534. Epub 2013 Oct 18.


Exploiting tertiary structure through local folds for crystallographic phasing.

Sammito M, Millán C, Rodríguez DD, de Ilarduya IM, Meindl K, De Marino I, Petrillo G, Buey RM, de Pereda JM, Zeth K, Sheldrick GM, Usón I.

Nat Methods. 2013 Nov;10(11):1099-101. doi: 10.1038/nmeth.2644. Epub 2013 Sep 15.


Structure of the parallel duplex of poly(A) RNA: evaluation of a 50 year-old prediction.

Safaee N, Noronha AM, Rodionov D, Kozlov G, Wilds CJ, Sheldrick GM, Gehring K.

Angew Chem Int Ed Engl. 2013 Sep 23;52(39):10370-3. doi: 10.1002/anie.201303461. Epub 2013 Jun 27. No abstract available.


Continuous β-turn fold of an alternating alanyl/homoalanyl peptide nucleic acid.

Cuesta-Seijo JA, Zhang J, Diederichsen U, Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2012 Aug;68(Pt 8):1067-70. doi: 10.1107/S090744491202118X. Epub 2012 Jul 17.


Structure and activity of the only human RNase T2.

Thorn A, Steinfeld R, Ziegenbein M, Grapp M, Hsiao HH, Urlaub H, Sheldrick GM, Gärtner J, Krätzner R.

Nucleic Acids Res. 2012 Sep 1;40(17):8733-42. Epub 2012 Jun 26.


Unexpected tautomeric equilibria of the carbanion-enamine intermediate in pyruvate oxidase highlight unrecognized chemical versatility of thiamin.

Meyer D, Neumann P, Koers E, Sjuts H, Lüdtke S, Sheldrick GM, Ficner R, Tittmann K.

Proc Natl Acad Sci U S A. 2012 Jul 3;109(27):10867-72. doi: 10.1073/pnas.1201280109. Epub 2012 Jun 22.


Practical structure solution with ARCIMBOLDO.

Rodríguez D, Sammito M, Meindl K, de Ilarduya IM, Potratz M, Sheldrick GM, Usón I.

Acta Crystallogr D Biol Crystallogr. 2012 Apr;68(Pt 4):336-43. doi: 10.1107/S0907444911056071. Epub 2012 Mar 16.


ANODE: anomalous and heavy-atom density calculation.

Thorn A, Sheldrick GM.

J Appl Crystallogr. 2011 Dec 1;44(Pt 6):1285-1287. Epub 2011 Nov 12.


ShelXle: a Qt graphical user interface for SHELXL.

Hübschle CB, Sheldrick GM, Dittrich B.

J Appl Crystallogr. 2011 Dec 1;44(Pt 6):1281-1284. Epub 2011 Nov 12.


Structure of a highly NADP+-specific isocitrate dehydrogenase.

Sidhu NS, Delbaere LT, Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2011 Oct;67(Pt 10):856-69. doi: 10.1107/S0907444911028575. Epub 2011 Sep 8.


Geometric properties of nucleic acids with potential for autobuilding.

Gruene T, Sheldrick GM.

Acta Crystallogr A. 2011 Jan;67(Pt 1):1-8. doi: 10.1107/S0108767310039140. Epub 2010 Nov 11.


The crystal structure of non-modified and bipyridine-modified PNA duplexes.

Yeh JI, Pohl E, Truan D, He W, Sheldrick GM, Du S, Achim C.

Chemistry. 2010 Oct 18;16(39):11867-75. doi: 10.1002/chem.201000392. Erratum in: Chemistry. 2011 Oct 24;17(44):12227.


Experimental phasing with SHELXC/D/E: combining chain tracing with density modification.

Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2010 Apr;66(Pt 4):479-85. doi: 10.1107/S0907444909038360. Epub 2010 Mar 24.


The magic triangle goes MAD: experimental phasing with a bromine derivative.

Beck T, Gruene T, Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2010 Apr;66(Pt 4):374-80. doi: 10.1107/S0907444909051609. Epub 2010 Mar 24.


Structure analysis of endosialidase NF at 0.98 A resolution.

Schulz EC, Neumann P, Gerardy-Schahn R, Sheldrick GM, Ficner R.

Acta Crystallogr D Biol Crystallogr. 2010 Feb;66(Pt 2):176-80. doi: 10.1107/S0907444909048720. Epub 2010 Jan 22.


Labyrinthopeptins: a new class of carbacyclic lantibiotics.

Meindl K, Schmiederer T, Schneider K, Reicke A, Butz D, Keller S, Gühring H, Vértesy L, Wink J, Hoffmann H, Brönstrup M, Sheldrick GM, Süssmuth RD.

Angew Chem Int Ed Engl. 2010 Feb 1;49(6):1151-4. doi: 10.1002/anie.200905773. No abstract available.


How to get the magic triangle and the MAD triangle into your protein crystal.

Beck T, da Cunha CE, Sheldrick GM.

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2009 Oct 1;65(Pt 10):1068-70. doi: 10.1107/S1744309109036884. Epub 2009 Sep 25.


Crystallographic ab initio protein structure solution below atomic resolution.

Rodríguez DD, Grosse C, Himmel S, González C, de Ilarduya IM, Becker S, Sheldrick GM, Usón I.

Nat Methods. 2009 Sep;6(9):651-3. doi: 10.1038/nmeth.1365. Epub 2009 Aug 16.


Experimental charge density studies of disordered N-phenylpyrrole and N-(4-fluorophenyl)pyrrole.

Meindl K, Henn J, Kocher N, Leusser D, Zachariasse KA, Sheldrick GM, Koritsanszky T, Stalke D.

J Phys Chem A. 2009 Sep 3;113(35):9684-91. doi: 10.1021/jp9026157.


Interaction of an echinomycin-DNA complex with manganese ions.

Pfoh R, Cuesta-Seijo JA, Sheldrick GM.

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2009 Jul 1;65(Pt 7):660-4. doi: 10.1107/S1744309109019654. Epub 2009 Jun 27.


The thermodynamic influence of trapped water molecules on a protein-ligand interaction.

Stegmann CM, Seeliger D, Sheldrick GM, de Groot BL, Wahl MC.

Angew Chem Int Ed Engl. 2009;48(28):5207-10. doi: 10.1002/anie.200900481.


5-Amino-2,4,6-tribromoisophthalic acid: the MAD triangle for experimental phasing.

Beck T, Herbst-Irmer R, Sheldrick GM.

Acta Crystallogr C. 2009 May;65(Pt 5):o237-9. doi: 10.1107/S0108270109013195. Epub 2009 Apr 25.


Oxidative ortho C-C coupling of 4-ethylphenol by dual substrate activation at a bioinspired dicopper complex--trapping of an unusual oligophenolic Cu6 species.

Prokofieva A, Dechert S, Grosse C, Sheldrick GM, Meyer F.

Chemistry. 2009;15(20):4994-7. doi: 10.1002/chem.200900424.


Structure of tripeptidyl-peptidase I provides insight into the molecular basis of late infantile neuronal ceroid lipofuscinosis.

Pal A, Kraetzner R, Gruene T, Grapp M, Schreiber K, Grønborg M, Urlaub H, Becker S, Asif AR, Gärtner J, Sheldrick GM, Steinfeld R.

J Biol Chem. 2009 Feb 6;284(6):3976-84. doi: 10.1074/jbc.M806947200. Epub 2008 Nov 26.


A magic triangle for experimental phasing of macromolecules.

Beck T, Krasauskas A, Gruene T, Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2008 Nov;64(Pt 11):1179-82. doi: 10.1107/S0907444908030266. Epub 2008 Oct 18.


The 2A resolution crystal structure of HetL, a pentapeptide repeat protein involved in regulation of heterocyst differentiation in the cyanobacterium Nostoc sp. strain PCC 7120.

Ni S, Sheldrick GM, Benning MM, Kennedy MA.

J Struct Biol. 2009 Jan;165(1):47-52. doi: 10.1016/j.jsb.2008.09.010. Epub 2008 Oct 11.


Structures of viscotoxins A1 and B2 from European mistletoe solved using native data alone.

Pal A, Debreczeni JE, Sevvana M, Gruene T, Kahle B, Zeeck A, Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2008 Sep;64(Pt 9):985-92. doi: 10.1107/S0907444908022646. Epub 2008 Aug 13.


Crystal structure of trioxacarcin A covalently bound to DNA.

Pfoh R, Laatsch H, Sheldrick GM.

Nucleic Acids Res. 2008 Jun;36(10):3508-14. doi: 10.1093/nar/gkn245. Epub 2008 May 3.


A ligand-induced switch in the periplasmic domain of sensor histidine kinase CitA.

Sevvana M, Vijayan V, Zweckstetter M, Reinelt S, Madden DR, Herbst-Irmer R, Sheldrick GM, Bott M, Griesinger C, Becker S.

J Mol Biol. 2008 Mar 21;377(2):512-23. doi: 10.1016/j.jmb.2008.01.024. Epub 2008 Jan 16.


Structural analysis of the PP2C phosphatase tPphA from Thermosynechococcus elongatus: a flexible flap subdomain controls access to the catalytic site.

Schlicker C, Fokina O, Kloft N, Grüne T, Becker S, Sheldrick GM, Forchhammer K.

J Mol Biol. 2008 Feb 15;376(2):570-81. doi: 10.1016/j.jmb.2007.11.097. Epub 2007 Dec 5.


5-Amino-2,4,6-triiodo-isophthalic acid monohydrate.

Beck T, Sheldrick GM.

Acta Crystallogr Sect E Struct Rep Online. 2008 Jun 19;64(Pt 7):o1286. doi: 10.1107/S1600536808017741.


A short history of SHELX.

Sheldrick GM.

Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. Epub 2007 Dec 21.


Structure determination of the O-methyltransferase NovP using the 'free lunch algorithm' as implemented in SHELXE.

Usón I, Stevenson CE, Lawson DM, Sheldrick GM.

Acta Crystallogr D Biol Crystallogr. 2007 Oct;63(Pt 10):1069-74. Epub 2007 Sep 19.


The atomic resolution structure of human aldose reductase reveals that rearrangement of a bound ligand allows the opening of the safety-belt loop.

Biadene M, Hazemann I, Cousido A, Ginell S, Joachimiak A, Sheldrick GM, Podjarny A, Schneider TR.

Acta Crystallogr D Biol Crystallogr. 2007 Jun;63(Pt 6):665-72. Epub 2007 May 15.


The solution and crystal structures of a module pair from the Staphylococcus aureus-binding site of human fibronectin--a tale with a twist.

Rudiño-Piñera E, Ravelli RB, Sheldrick GM, Nanao MH, Korostelev VV, Werner JM, Schwarz-Linek U, Potts JR, Garman EF.

J Mol Biol. 2007 May 4;368(3):833-44. Epub 2007 Feb 22.


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