The CCP4 suite: integrative software for macromolecular crystallography

Authors: Agirre, Jon, Atanasova, Mihaela, Bagdonas, Haroldas, Ballard, Charles B., Baslé, Arnaud, Beilsten-Edmands, James, Borges, Rafael J., Brown, David G., Burgos-Mármol, J. Javier, Berrisford, John M., Bond, Paul S., Caballero, Iracema, Catapano, Lucrezia, Chojnowski, Grzegorz, Cook, Atlanta G., Cowtan, Kevin D., Croll, Tristan I., Debreczeni, Judit É., Devenish, Nicholas E., Dodson, Eleanor J., Drevon, Tarik R., Emsley, Paul, Evans, Gwyndaf, Evans, Phil R., Fando, Maria, Foadi, James, Fuentes-Montero, Luis, Garman, Elspeth F., Gerstel, Markus, Gildea, Richard J., Hatti, Kaushik, Hekkelman, Maarten L., Heuser, Philipp, Hoh, Soon Wen, Hough, Michael A., Jenkins, Huw T., Jiménez, Elisabet, Joosten, Robbie P., Keegan, Ronan M., Keep, Nicholas, Krissinel, Eugene B., Kolenko, Petr, Kovalevskiy, Oleg, Lamzin, Victor S., Lawson, David M., Lebedev, Andrey A., Leslie, Andrew G. W., Lohkamp, Bernhard, Long, Fei, Malý, Martin, McCoy, Airlie J., McNicholas, Stuart J., Medina, Ana, Millán, Claudia, Murray, James W., Murshudov, Garib N., Nicholls, Robert A., Noble, Martin E. M., Oeffner, Robert, Pannu, Navraj S., Parkhurst, James M., Pearce, Nicholas, Pereira, Joana, Perrakis, Anastassis, Powell, Harold R., Read, Randy J., Rigden, Daniel J., Rochira, William, Sammito, Massimo, Sánchez Rodríguez, Filomeno, Sheldrick, George M., Shelley, Kathryn L., Simkovic, Felix, Simpkin, Adam J., Skubak, Pavol, Sobolev, Egor, Steiner, Roberto A., Stevenson, Kyle, Tews, Ivo, Thomas, Jens M. H., Thorn, Andrea, Valls, Josep Triviño, Uski, Ville, Usón, Isabel, Vagin, Alexei, Velankar, Sameer, Vollmar, Melanie, Walden, Helen, Waterman, David, Wilson, Keith S., Winn, Martyn D., Winter, Graeme, Wojdyr, Marcin, Yamashita, Keitaro

Source: Acta crystallographica.Section D.Structural biology. 79(6):449-461

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100184496496.0x000001&indx=1&recIds=ETOCvdc_100184496496.0x000001

Likelihood‐based estimation of substructure content from single‐wavelength anomalous diffraction (SAD) intensity data

Authors: Hatti, Kaushik S., McCoy, Airlie J., Read, Randy J.

Source: Acta crystallographica.Section D.Structural biology. 77(7):880-893

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100122571243.0x000001&indx=1&recIds=ETOCvdc_100122571243.0x000001

Phasertng: directed acyclic graphs for crystallographic phasing

Authors: McCoy, Airlie J., Stockwell, Duncan H., Sammito, Massimo D., Oeffner, Robert D., Hatti, Kaushik S., Croll, Tristan I., Read, Randy J.

Source: Acta crystallographica.Section D.Structural biology. 77(1):1-10

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100114295254.0x000001&indx=1&recIds=ETOCvdc_100114295254.0x000001

Factors influencing estimates of coordinate error for molecular replacement

Authors: Hatti, Kaushik S., McCoy, Airlie J., Oeffner, Robert D., Sammito, Massimo D., Read, Randy J.

Source: Acta crystallographica.Section D.Structural biology. 76(1):19-27

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100097856398.0x000001&indx=1&recIds=ETOCvdc_100097856398.0x000001

Structure determination of contaminant proteins using the MarathonMR procedure

Authors: Hatti, Kaushik, Biswas, Ansuman, Chaudhary, Santosh, Dadireddy, Venkatareddy, Sekar, Kanagaraj, Srinivasan, Narayanaswamy, Murthy, Mathur R.N.

Source: In Journal of Structural Biology March 2017 197(3):372-378

CANDO and the infinite drug discovery frontier

Authors: Minie, Mark, Chopra, Gaurav, Sethi, Geetika, Horst, Jeremy, White, George, Roy, Ambrish, Hatti, Kaushik, Samudrala, Ram

Source: In Drug Discovery Today September 2014 19(9):1353-1363

Synthesis, anticancer and antioxidant activities of 2,4,5-trimethoxy chalcones and analogues from asaronaldehyde: Structure–activity relationship

Authors: Shenvi, Suvarna, Kumar, Krishna, Hatti, Kaushik S., Rijesh, K., Diwakar, Latha, Reddy, G. Chandrasekara

Source: In European Journal of Medicinal Chemistry April 2013 62:435-442

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' All That Glitters Is Not Gold ': High-Resolution Crystal Structures of Ligand-Protein Complexes Need Not Always Represent Confident Binding Poses.

Authors: Chakraborti, Sohini¹ (AUTHOR) sohini@iisc.ac.in, Hatti, Kaushik² (AUTHOR) khatti001@dundee.ac.uk, Srinivasan, Narayanaswamy¹ (AUTHOR) ns@iisc.ac.in

Source: International Journal of Molecular Sciences. Jul2021, Vol. 22 Issue 13, p6830-6830. 1p.

Subject Terms: *CRYSTAL structure, *ELECTRON density, *LIGAND binding (Biochemistry), *SMALL molecules, *BINDING sites

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