Sentence examples for model f calc from inspiring English sources

Explicitly modelled solvent atoms contribute to the atomic model (F calc ).

The mask structure factors (F mask ) are averaged in the same manner as the atomic model (F calc ) (4).

F calc electron-density maps are calculated for each model in the ensemble and 〈 F calc 〉 electron-density map is calculated for the complete ensemble as (10).

R = Σ|F obs  − F calc |/Σ Fobs, where F calc is the calculated protein structure factor from the atomic model (R free was calculated with 5% of the reflections selected).

At t = 0 〈 F calc 〉 and 〈 F sol 〉 are set to F calc and F sol. Boltzmann-weighted velocities are assigned to the atoms, corresponding to T = 300 K.

This TLS model produced lower R-values than using the ADP values from the re-refined single structure or using the one overall isotropic B-factor for all atoms in the model (Table 5).> Structure factors for the final ensemble are calculated from the population of collected structure as in (2) where F calc and F mask are defined as (10) and (11).

(12) P i = ρ 〈 F calc 〉 i ρ F calc i. Calculating from an electron-density function allows for non-Gaussian distributions unlike RMSF, which is calculated from mean atomic position.

This approach contrasts with the traditional crystallographic refinement approach, where F calc (hkl) are computed from a single structure and optimized against F obs (hkl).

Every 10 time-steps rolling average structure factors, 〈 F calc 〉 and 〈 F sol 〉, are updated for use in the time-averaged X-ray restraints.

The X-ray restraint optimized 〈 F calc (hkl)〉 against F obs (hkl), where 〈 F calc (hkl)〉 are computed as rolling averages from the structures in the MD trajectory, with the length of the averaging window determined by the relaxation time τ x.

There are large F obs − F calc differences present in the current data as indicated through checkCIF level C PLAT918 alerts, which are due to pixel saturation arising from the use of high-flux radiation.