XmlmmCIF equivalent: phasing_MIR_der_shell Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_shell.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a more thorough discussion of the meaning of derivative.) XmlmmCIF equivalent: phasing_MIR_der_shell/R_cullis Residual factor R~cullis~ for centric reflections in this derivative in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = -------------------------------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure factor amplitude of the native Fph~obs~ = the observed structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. A265, 15-38. XmlmmCIF equivalent: phasing_MIR_der_shell/R_kraut Residual factor R~kraut~ for general reflections in this derivative in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------------------------------------------ sum|Fph~obs~| Fph~obs~ =the observed structure factor amplitude of the derivative Fph~calc~ =the calculated structure factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl. Acad. Sci. USA, 48, 1417-14??. XmlmmCIF equivalent: phasing_MIR_der_shell/fom The mean value of the figure of merit m for reflections for this derivative in this shell. int P~alpha~ exp(i*alpha) dalpha m = ------------------------------------------------------------------------ int P~alpha~ dalpha P~alpha~ = the probability that phase angle alpha is correct int is taken over the range alpha = 0 to 2 pi. XmlmmCIF equivalent: phasing_MIR_der_shell/ha_ampl The mean heavy-atom amplitude for reflections in this derivative in this shell. XmlmmCIF equivalent: phasing_MIR_der_shell/loc The mean lack-of-closure error loc for reflections in this derivative in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative sum is taken over the specified reflections XmlmmCIF equivalent: phasing_MIR_der_shell/phase The mean of the phase values for reflections in this derivative in this shell. XmlmmCIF equivalent: phasing_MIR_der_shell/power The mean phasing power P for reflections in this derivative in this shell. sum|Fh~calc~^2^| P = (----------------------------------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model sum is taken over the specified reflections XmlmmCIF equivalent: phasing_MIR_der_shell/reflns The number of reflections in this shell. XmlmmCIF equivalent: phasing_MIR_der_shell/der_id This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. XmlmmCIF equivalent: phasing_MIR_der_shell/d_res_low The lowest resolution for the interplanar spacing in the reflection data for this derivative in this shell. This is the highest d value. XmlmmCIF equivalent: phasing_MIR_der_shell/d_res_high The highest resolution for the interplanar spacing in the reflection data for this derivative in this shell. This is the smallest d value.