atomic model

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Atomic model Atom map Solvent mask F calc_omit F mask_omit F model_omit =k total *(F calc_omit +k mask *F mas k_omit ) Atom map (omit) Solvent mask (omit) F obs Atom map Solvent mask F diff = (mF obs -DF model_omit , ϕ model )/k total M omit = FT(F diff ) Empty omit map- result Extract box: M omit -> box and put it into map-result Box to omit 1. Initialization 2. Compute F model scales 3. Iterations over boxes Atom map Solvent mask F calc F mask Σ(F model -F obs ) 2 - >min F model =k total *(F calc +k mask * F mask ) k total , k mask

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1. Initialization. F obs. Atom map. Atomic model. Solvent mask. Empty omit map-result. Atom map. Solvent mask. Atom map. Solvent mask. F calc. F mask. Box to omit. Atom map (omit). Solvent mask (omit). F model =k total *(F calc +k mask *F mask ). Σ(F model -F obs ) 2 ->min. - PowerPoint PPT Presentation

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Page 1: Atomic model

Atomic model

Atom map Solvent mask

Fcalc_omit Fmask_omit

Fmodel_omit=ktotal*(Fcalc_omit+kmask*Fmask_omit)

Atom map(omit)

Solvent mask(omit)

Fobs

Atom map Solvent mask

Fdiff = (mFobs-DFmodel_omit, ϕmodel)/ktotal

Momit = FT(Fdiff)

Empty omit map-result

Extract box: Momit -> boxand put it into map-result

Box to omit

1. Initialization

2. Compute Fmodel scales

3. Iterations over boxes

Atom map Solvent mask

Fcalc Fmask

Σ(Fmodel-Fobs)2->min

Fmodel=ktotal*(Fcalc+kmask*Fmask)

ktotal, kmask