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Phases further improved by density modification, with a figure of merit of 0.88, yielded a clearly interpretable map that was submitted to automatic building using BUCCANEER [33].
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The phases were improved by density modification techniques, with the programs DM and SOLOMON in the CCP4 suite [ 26].
The structure obtained was further refined with the PHENIX refinement package phenix.refine [51] with iterative manual model building in COOT followed by density modification and refinement with phenix.refine.refine
Negative density is truncated to zero, a common theme in phase improvement by density modification (Shiono & Woolfson, 1992 ▶). Compared with charge flipping, the stronger imposition of atomicity probably allows the resolution requirements to be relaxed.
The initial phases were improved using the program SHARP [39] (Table 1) and by density modification using DM [40].
Phases were improved by density modification using Parrot (Cowtan, 2010).
The initial phases were improved by density modification using DM (Cowtan and Main, 1998).
Experimental phasing was carried out using the Ta6Br122+ cluster compound and cryo-trapped Xe derivatives, followed by density modification.
Twelve selenium sites were identified and the initial phases calculated from these sites were further improved by density modification.
Phases for a two-wavelength selenium anomalous dispersion experiment with SeMet #1 crystal data to a dmin of 2.95 Å were refined with the program MLPHARE [51], resulting in an overall figure-of-merit of 0.20 for data between 35.0 and 2.95 Å. Phases were further improved by four-fold averaging and density modification with the program DM [52] resulting in a figure-of-merit of 0.44.
Initial phases were obtained by single wavelength anomalous diffraction with SOLVE and density modification with RESOLVE [25].
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