The potentials of conditional optimization in phasing and model building of protein crystal structures

Scheres, S.H.W.; Gros, P.

doi:10.1107/S0907444904008996

Acta Crystallographica Section D
Acta Crystallographica
Section D BIOLOGICAL CRYSTALLOGRAPHY

IUCr IT WDC

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Figure 4
Figures of merit and σ_A values derived from multiple models. Figures of merit m_a (a) and σ_A values for one of the individual models (b) computed for data up to 2 Å resolution over 15 cycles of optimization. Solid lines represent the estimates used in our calculation; dashed lines indicate the corresponding values, 〈cos(φ_ave − φ_calc)〉 and σ_A = $[\big\langle \langle |{\bf E}^{\rm obs} ||{\bf E}^i |\cos (\varphi ^i - \varphi _{\rm calc}) \rangle /]$ 〈|E^obs|²〉〈|Eⁱ|²〉 $[\big \rangle]$ , where φ_ave is the phase of the average structure factor, φ_calc is the phase of the structure factors computed from the published structure and φⁱ is the phase of the individual model.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 60| Part 12| November 2004| Pages 2202-2209

doi:10.1107/S0907444904008996

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