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Modelling covalent linkages in CCP4.
Nicholls RA, Joosten RP, Long F, Wojdyr M, Lebedev A, Krissinel E, Catapano L, Fischer M, Emsley P, Murshudov GN. Nicholls RA, et al. Acta Crystallogr D Struct Biol. 2021 Jun 1;77(Pt 6):712-726. doi: 10.1107/S2059798321001753. Epub 2021 May 19. Acta Crystallogr D Struct Biol. 2021. PMID: 34076587 Free PMC article.
GEMMI and Servalcat restrain REFMAC5.
Yamashita K, Wojdyr M, Long F, Nicholls RA, Murshudov GN. Yamashita K, et al. Acta Crystallogr D Struct Biol. 2023 May 1;79(Pt 5):368-373. doi: 10.1107/S2059798323002413. Epub 2023 May 4. Acta Crystallogr D Struct Biol. 2023. PMID: 37158197 Free PMC article.
CCP4 Cloud for structure determination and project management in macromolecular crystallography.
Krissinel E, Lebedev AA, Uski V, Ballard CB, Keegan RM, Kovalevskiy O, Nicholls RA, Pannu NS, Skubák P, Berrisford J, Fando M, Lohkamp B, Wojdyr M, Simpkin AJ, Thomas JMH, Oliver C, Vonrhein C, Chojnowski G, Basle A, Purkiss A, Isupov MN, McNicholas S, Lowe E, Triviño J, Cowtan K, Agirre J, Rigden DJ, Uson I, Lamzin V, Tews I, Bricogne G, Leslie AGW, Brown DG. Krissinel E, et al. Acta Crystallogr D Struct Biol. 2022 Sep 1;78(Pt 9):1079-1089. doi: 10.1107/S2059798322007987. Epub 2022 Aug 30. Acta Crystallogr D Struct Biol. 2022. PMID: 36048148 Free PMC article.
The missing link: covalent linkages in structural models.
Nicholls RA, Wojdyr M, Joosten RP, Catapano L, Long F, Fischer M, Emsley P, Murshudov GN. Nicholls RA, et al. Acta Crystallogr D Struct Biol. 2021 Jun 1;77(Pt 6):727-745. doi: 10.1107/S2059798321003934. Epub 2021 May 19. Acta Crystallogr D Struct Biol. 2021. PMID: 34076588 Free PMC article.
Neutron crystallographic refinement with REFMAC5 from the CCP4 suite.
Catapano L, Long F, Yamashita K, Nicholls RA, Steiner RA, Murshudov GN. Catapano L, et al. Acta Crystallogr D Struct Biol. 2023 Dec 1;79(Pt 12):1056-1070. doi: 10.1107/S2059798323008793. Epub 2023 Nov 3. Acta Crystallogr D Struct Biol. 2023. PMID: 37921806 Free PMC article.
The CCP4 suite: integrative software for macromolecular crystallography.
Agirre J, Atanasova M, Bagdonas H, Ballard CB, Baslé A, Beilsten-Edmands J, Borges RJ, Brown DG, Burgos-Mármol JJ, Berrisford JM, Bond PS, Caballero I, Catapano L, Chojnowski G, Cook AG, Cowtan KD, Croll TI, Debreczeni JÉ, Devenish NE, Dodson EJ, Drevon TR, Emsley P, Evans G, Evans PR, Fando M, Foadi J, Fuentes-Montero L, Garman EF, Gerstel M, Gildea RJ, Hatti K, Hekkelman ML, Heuser P, Hoh SW, Hough MA, Jenkins HT, Jiménez E, Joosten RP, Keegan RM, Keep N, Krissinel EB, Kolenko P, Kovalevskiy O, Lamzin VS, Lawson DM, Lebedev AA, Leslie AGW, Lohkamp B, Long F, Malý M, McCoy AJ, McNicholas SJ, Medina A, Millán C, Murray JW, Murshudov GN, Nicholls RA, Noble MEM, Oeffner R, Pannu NS, Parkhurst JM, Pearce N, Pereira J, Perrakis A, Powell HR, Read RJ, Rigden DJ, Rochira W, Sammito M, Sánchez Rodríguez F, Sheldrick GM, Shelley KL, Simkovic F, Simpkin AJ, Skubak P, Sobolev E, Steiner RA, Stevenson K, Tews I, Thomas JMH, Thorn A, Valls JT, Uski V, Usón I, Vagin A, Velankar S, Vollmar M, Walden H, Waterman D, Wilson KS, Winn MD, Winter G, Wojdyr M, Yamashita K. Agirre J, et al. Acta Crystallogr D Struct Biol. 2023 Jun 1;79(Pt 6):449-461. doi: 10.1107/S2059798323003595. Epub 2023 May 30. Acta Crystallogr D Struct Biol. 2023. PMID: 37259835 Free PMC article.
Updated restraint dictionaries for carbohydrates in the pyranose form.
Atanasova M, Nicholls RA, Joosten RP, Agirre J. Atanasova M, et al. Acta Crystallogr D Struct Biol. 2022 Apr 1;78(Pt 4):455-465. doi: 10.1107/S2059798322001103. Epub 2022 Mar 4. Acta Crystallogr D Struct Biol. 2022. PMID: 35362468 Free PMC article.