XmlmmCIF equivalent: struct_mon_nucl Data items in the STRUCT_MON_NUCL category record details about structural properties of a nucleic acid when analyzed at the monomer level. Analogous data items for proteins are given in the STRUCT_MON_PROT category. For items where the value of the property depends on the method employed to calculate it, the details of the method of calculation are described in data items in the STRUCT_MON_DETAILS category. XmlmmCIF equivalent: struct_mon_nucl/P P is the phase angle of pseudorotation for five membered rings. This formulation is used for ribo and deoxyribo sugars in nucleic acids. (tau4 +tau1)-(tau3+tau0) P = ATAN (-----------------------------------------------) 2tau2 (sin 36+sin 72) If tau2 is less that 0, then P=P+180 This formulation is by Altona and Sundaralingam (1972), J.A.C.S.,94, 8205-8212. XmlmmCIF equivalent: struct_mon_nucl/RSCC_all The real-space (linear) correlation coefficient RSCC, as described by Jones et al., evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - [p~obs~]| * sum|p~calc~ - [p~calc~]| RSCC = ----------------------------------------------------------------------------------- { sum|p~obs~ - [p~obs~] |^2^ * sum|p~calc~ - [p~calc~]|^2^ }^1/2^ p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J. Y., Cowan, S. W. and Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. XmlmmCIF equivalent: struct_mon_nucl/RSCC_base The real-space (linear) correlation coefficient RSCC, as described by Jones et al., evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - [p~obs~]| * sum|p~calc~ - [p~calc~]| RSCC = ------------------------------------------------------------------------------- { sum|p~obs~ - [p~obs~] |^2^ * sum|p~calc~ - [p~calc~]|^2^ }^1/2^ p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSCC. [] indicates an average the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J. Y., Cowan, S. W. and Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. XmlmmCIF equivalent: struct_mon_nucl/RSCC_phos The real-space (linear) correlation coefficient RSCC, as described by Jones et al., evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - [p~obs~]| * sum|p~calc~ - [p~calc~]| RSCC = -------------------------------------------------------------------------------- { sum|p~obs~ - [p~obs~] |^2^ * sum|p~calc~ - [p~calc~]|^2^ }^1/2^ p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSCC. [] indicates an average The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J. Y., Cowan, S. W. and Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. XmlmmCIF equivalent: struct_mon_nucl/RSCC_sugar The real-space (linear) correlation coefficient RSCC, as described by Jones et al., evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - [p~obs~]| * sum|p~calc~ - [p~calc~]| RSCC = ----------------------------------------------------------------------------- { sum|p~obs~ - [p~obs~] |^2^ * sum|p~calc~ - [p~calc~]|^2^ }^1/2^ p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSCC. [] indicates an average The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J. Y., Cowan, S. W. and Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. XmlmmCIF equivalent: struct_mon_nucl/RSR_all The real-space residual RSR, as described by Branden and Jones, evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = ---------------------------------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. and Jones, T. A. (1990). Nature, 343, 687-689. XmlmmCIF equivalent: struct_mon_nucl/RSR_base The real-space residual RSR, as described by Branden and Jones, evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------------------------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. and Jones, T. A. (1990). Nature, 343,687-689. XmlmmCIF equivalent: struct_mon_nucl/RSR_phos The real-space residual RSR, as described by Branden and Jones, evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = ------------------------------------------------ sum|p~obs~ + p~calc~| p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. and Jones, T. A. (1990). Nature, 343,687-689. XmlmmCIF equivalent: struct_mon_nucl/RSR_sugar The real-space residual RSR, as described by Branden and Jones, evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------------------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an "experimental" map p~calc~ = the density in a "calculated" map sum is taken over the specified grid points The details of how these maps were calculated should be described in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. and Jones, T. A. (1990). Nature, 343,687-689. XmlmmCIF equivalent: struct_mon_nucl/alpha The value in degrees of the backbone torsion angle alpha O3'_P_O5'_C5'. XmlmmCIF equivalent: struct_mon_nucl/auth_asym_id A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. XmlmmCIF equivalent: struct_mon_nucl/auth_comp_id A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. XmlmmCIF equivalent: struct_mon_nucl/auth_seq_id A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. XmlmmCIF equivalent: struct_mon_nucl/beta The value in degrees of the backbone torsion angle beta P_O5'_C5'_C4'. XmlmmCIF equivalent: struct_mon_nucl/chi1 The value in degrees of the sugar-base torsion angle chi O4'_C1'_N1_C2. XmlmmCIF equivalent: struct_mon_nucl/chi2 The value in degrees of the sugar-base torsion angle chi O4'_C1'_N9_C4. XmlmmCIF equivalent: struct_mon_nucl/delta The value in degrees of the backbone torsion angle delta C5'_C4'_C3'_O3'. XmlmmCIF equivalent: struct_mon_nucl/details A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation. XmlmmCIF equivalent: struct_mon_nucl/epsilon The value in degrees of the backbone torsion angle epsilon C4'_C3'_O3'_P. XmlmmCIF equivalent: struct_mon_nucl/gamma The value in degrees of the backbone torsion angle gamma O5'_C5'_C4'_C3'. XmlmmCIF equivalent: struct_mon_nucl/mean_B_all The mean value of the isotropic temperature factor for all atoms in the monomer. XmlmmCIF equivalent: struct_mon_nucl/mean_B_base The mean value of the isotropic temperature factor for atoms in the base moiety of the nucleic acid monomer. XmlmmCIF equivalent: struct_mon_nucl/mean_B_phos The mean value of the isotropic temperature factor for atoms in the phosphate moiety of the nucleic acid monomer. XmlmmCIF equivalent: struct_mon_nucl/mean_B_sugar The mean value of the isotropic temperature factor for atoms in the sugar moiety of the nucleic acid monomer. XmlmmCIF equivalent: struct_mon_nucl/nu0 The value in degrees of the sugar torsion angle nu0 C4'_O4'_C1'_C2'. XmlmmCIF equivalent: struct_mon_nucl/nu1 The value in degrees of the sugar torsion angle nu1 O4'_C1'_C2'_C3'. XmlmmCIF equivalent: struct_mon_nucl/nu2 The value in degrees of the sugar torsion angle nu2 C1'_C2'_C3'_C4'. XmlmmCIF equivalent: struct_mon_nucl/nu3 The value in degrees of the sugar torsion angle nu3 C2'_C3'_C4'_O4'. XmlmmCIF equivalent: struct_mon_nucl/nu4 The value in degrees of the sugar torsion angle nu4 C3'_C4'_O4'_C1'. XmlmmCIF equivalent: struct_mon_nucl/tau0 The value in degrees of the sugar torsion angle tau0 C4'_O4'_C1'_C2'. XmlmmCIF equivalent: struct_mon_nucl/tau1 The value in degrees of the sugar torsion angle tau1 O4'_C1'_C2'_C3'. XmlmmCIF equivalent: struct_mon_nucl/tau2 The value in degrees of the sugar torsion angle tau2 C1'_C2'_C3'_C4'. XmlmmCIF equivalent: struct_mon_nucl/tau3 The value in degrees of the sugar torsion angle tau2 C2'_C3'_C4'_O4'. XmlmmCIF equivalent: struct_mon_nucl/tau4 The value in degrees of the sugar torsion angle tau4 C3'_C4'_O4'_C1'. XmlmmCIF equivalent: struct_mon_nucl/taum The maximum amplitide of puckering. It is derived from the the pseudorotation value, P, and the torsion angles in the ribose ring. Tau2= Taum cosP Tau3= Taum cos(P+144) Tau4= Taum cos(P+288) Tau0= Taum cos(P+ 72) Tau1= Taum cos(P+216) XmlmmCIF equivalent: struct_mon_nucl/zeta The value in degrees of the backbone torsion angle zeta c3'_o3'_p_o5'. XmlmmCIF equivalent: struct_mon_nucl/label_alt_id A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. XmlmmCIF equivalent: struct_mon_nucl/label_asym_id A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. XmlmmCIF equivalent: struct_mon_nucl/label_comp_id A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. XmlmmCIF equivalent: struct_mon_nucl/label_seq_id A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.