Automatic protein structure solution from weak X-ray data
“…These sites were refined and experimental phases to 3.4 Å were calculated using the multiple anomalous dispersion (MAD) procedure in autoSHARP. These phases were further improved using Crank2 (Skubak and Pannu 2013), incorporating model building and refinement with Buccaneer (Cowtan 2006) and REFMAC5 (Murshudov et al 2011). The initial model produced was positioned in the native data set with Phaser (McCoy et al 2007).…”
Section: Maelstrom Purificationmentioning
“…These sites were refined and experimental phases to 3.4 Å were calculated using the multiple anomalous dispersion (MAD) procedure in autoSHARP. These phases were further improved using Crank2 (Skubak and Pannu 2013), incorporating model building and refinement with Buccaneer (Cowtan 2006) and REFMAC5 (Murshudov et al 2011). The initial model produced was positioned in the native data set with Phaser (McCoy et al 2007).…”
Section: Maelstrom Purificationmentioning
“…The structure of LOR_107d was solved with the automated structure solving pipeline CRANK2 (28) using data from the SeMet crystal. A total of 20 selenium sites were identified and the initial model contained 839 residues out of 1000.…”
Section: Structure Determination and Refinementmentioning
“…The SAD phasing method can be challenging if the anomalous signal-to-noise ratio is low 10,11 . The magnitudes of the anomalous differences between Bijvoet pairs of reflections depend on the types and numbers of anomalously scattering atoms in the structure and the wavelength of data collection, and their accuracy depends on the details of data collection, particularly the number of times each X-ray reflection is measured.…”
mentioning