XmlmmCIF equivalent: phasing_MIR_shell Data items in the PHASING_MIR_SHELL category record details broken down into shells of resolution, when the phasing method involves isomorphous replacement. XmlmmCIF equivalent: phasing_MIR_shell/FOM_acentric The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = ------------------------------------------------------- int P~alpha~ dalpha P~a~ = the probability that phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. XmlmmCIF equivalent: phasing_MIR_shell/FOM_centric The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = ---------------------------------------------------------- int P~alpha~ dalpha P~a~ = the probability that phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. XmlmmCIF equivalent: phasing_MIR_shell/R_cullis Residual factor R~cullis~ for centric reflections 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_shell/R_kraut Residual factor R~kraut~ for general reflections 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_shell/fom The mean value of the figure of merit m for reflections 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_shell/loc The mean lack-of-closure error loc for reflections 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_shell/mean_phase The mean of the phase values for all reflections in this shell. XmlmmCIF equivalent: phasing_MIR_shell/power The mean phasing power P for reflections 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_shell/reflns The number of reflections in this shell. XmlmmCIF equivalent: phasing_MIR_shell/reflns_acentric The number of acentric reflections in this shell. XmlmmCIF equivalent: phasing_MIR_shell/reflns_anomalous The number of anomalous reflections in this shell. XmlmmCIF equivalent: phasing_MIR_shell/reflns_centric The number of centric reflections in this shell. XmlmmCIF equivalent: phasing_MIR_shell/d_res_low The lowest resolution for the interplanar spacing in the reflection data in this shell. This is the largest d value. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low. XmlmmCIF equivalent: phasing_MIR_shell/d_res_high The highest resolution for the interplanar spacing in the reflection data in this shell. This is the smallest d value. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low.