XmlmmCIF equivalent: phasing_MIR_der_refln Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_refln.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.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will already have been given in the PHASING_SET_REFLN category. However, these items may also be listed here for completeness, if desired. XmlmmCIF equivalent: phasing_MIR_der_refln/F_calc The calculated value of the structure factor for this derivative, in electrons. XmlmmCIF equivalent: phasing_MIR_der_refln/F_calc_au The calculated value of the structure factor for this derivative, in arbitrary units. XmlmmCIF equivalent: phasing_MIR_der_refln/F_meas The measured value of the structure factor for this derivative, in electrons. XmlmmCIF equivalent: phasing_MIR_der_refln/F_meas_au The measured value of the structure factor for this derivative, in arbitrary units. XmlmmCIF equivalent: phasing_MIR_der_refln/F_meas_sigma The estimated standard deviation of _phasing_MIR_der_refln.F_meas, in electrons. XmlmmCIF equivalent: phasing_MIR_der_refln/F_meas_sigma_au The estimated standard deviation of _phasing_MIR_der_refln.F_meas_au, in arbitrary units. XmlmmCIF equivalent: phasing_MIR_der_refln/HL_A_iso The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * cos(alphah~calc~) A~iso~ = ----------------------------------------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections 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 alphah~calc~ = the calculated phase from the heavy atom model XmlmmCIF equivalent: phasing_MIR_der_refln/HL_B_iso The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * sin(alphah~calc~) B~iso~ = ---------------------------------------------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections 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 alphah~calc~ = the phase calculated from the heavy atom model XmlmmCIF equivalent: phasing_MIR_der_refln/HL_C_iso The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection for this derivative. -Fp~obs~^2^ * [sin(alphah~calc~)^2^ - cos(alphah~calc~)^2^] C~iso~ = ------------------------------------------------------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections 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 alphah~calc~ = the phase calculated from the heavy atom model XmlmmCIF equivalent: phasing_MIR_der_refln/HL_D_iso The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection for this derivative. -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * cos(alphah~calc~)^2^ D~iso~ = ------------------------------------------------------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections 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 alphah~calc~= the phase calculated from the heavy atom model XmlmmCIF equivalent: phasing_MIR_der_refln/phase_calc The calculated value of the structure-factor phase, based on the heavy atom model, for this derivative, in degrees. XmlmmCIF equivalent: phasing_MIR_der_refln/index_h Miller index h for this reflection for this derivative. XmlmmCIF equivalent: phasing_MIR_der_refln/index_k Miller index k for this reflection for this derivative. XmlmmCIF equivalent: phasing_MIR_der_refln/index_l Miller index l for this reflection for this derivative. XmlmmCIF equivalent: phasing_MIR_der_refln/der_id This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. XmlmmCIF equivalent: phasing_MIR_der_refln/set_id This data item is a pointer to _phasing_set.id in the PHASING_SET category.