<xsd:complexType name="pdbx_phasing_MRType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the PDBX_PHASING_MR category record details about molecular replacement. Example 1 - molecular replacement example from program CNS. <PDBx:pdbx_phasing_MRCategory> <PDBx:pdbx_phasing_MR entry_id="ABC001"> <PDBx:correlation_coeff_Fo_to_Fc>0.586</PDBx:correlation_coeff_Fo_to_Fc> <PDBx:d_res_high_rotation>3.8</PDBx:d_res_high_rotation> <PDBx:d_res_high_translation>4.0</PDBx:d_res_high_translation> <PDBx:d_res_low_rotation>13.0</PDBx:d_res_low_rotation> <PDBx:d_res_low_translation>15.0</PDBx:d_res_low_translation> <PDBx:method_rotation>real-space rotation search</PDBx:method_rotation> <PDBx:method_translation>gerneral using PC-refinement= e2e2</PDBx:method_translation> <PDBx:packing>0.3086</PDBx:packing> <PDBx:reflns_percent_rotation>97.8</PDBx:reflns_percent_rotation> <PDBx:reflns_percent_translation>97.7</PDBx:reflns_percent_translation> <PDBx:sigma_F_rotation>1.0</PDBx:sigma_F_rotation> <PDBx:sigma_F_translation>0</PDBx:sigma_F_translation> </PDBx:pdbx_phasing_MR> </PDBx:pdbx_phasing_MRCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="pdbx_phasing_MR" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_factor" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute R_factor in category pdbx_phasing_MR identifies the R factor (defined as uasual) after rotation and translation.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="R_rigid_body" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute R_rigid_body in category pdbx_phasing_MR identifies the R factor for rigid body refinement after rotation and translation.(In general, rigid body refinement has to be carried out after molecular replacement.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="correlation_coeff_Fo_to_Fc" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute correlation_coeff_Fo_to_Fc in category pdbx_phasing_MR identifies the correlation between the observed and the calculated structure factor after rotation and translation.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="correlation_coeff_Io_to_Ic" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute correlation_coeff_Io_to_Ic in category pdbx_phasing_MR identifies the correlation between the observed and the calculated intensity (~|F|^2) after rotation and translation.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="d_res_high_rotation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute d_res_high_rotation in category pdbx_phasing_MR identifies the highest resolution used for rotation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="d_res_high_translation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute d_res_high_translation in category pdbx_phasing_MR identifies the highest resolution used for translation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="d_res_low_rotation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute d_res_low_rotation in category pdbx_phasing_MR identifies the lowest resolution used for rotation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="d_res_low_translation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute d_res_low_translation in category pdbx_phasing_MR identifies the lowest resolution used for translation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="method_rotation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute method_rotation in category pdbx_phasing_MR identifies the method used for rotation search. For example, the rotation method may be realspace, fastdirect, or direct. .</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="method_translation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute method_translation in category pdbx_phasing_MR identifies the method used for translation search. For example in CNS, the translation method may be "general" or "phased" with PC refinement target using "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector". .</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="model_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute model_details in category pdbx_phasing_MR records the details of model used. For example, the original model can be truncated by deleting side chains, doubtful parts, using the monomer if the original model was an oligomer. The search model may be one domain of a large molecule. What is the pdb IDs.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="native_set_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The data set that was treated as the native in this experiment. This data item is a pointer to attribute id in category phasing_set in the PHASING_SET category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="packing" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute packing in category pdbx_phasing_MR identifies the packing of search model in the unit cell. Too many crystallographic contacts may indicate a bad search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="reflns_percent_rotation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute reflns_percent_rotation in category pdbx_phasing_MR identifies the completness of data used for rotation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="reflns_percent_translation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute reflns_percent_translation in category pdbx_phasing_MR identifies the completness of data used for translation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="sigma_F_rotation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute sigma_F_rotation in category pdbx_phasing_MR identifies the sigma cut off of structure factor used for rotation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="sigma_F_translation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute sigma_F_translation in category pdbx_phasing_MR identifies the sigma cut off of structure factor used for translation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="sigma_I_rotation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute sigma_I_rotation in category pdbx_phasing_MR identifies the sigma cut off of intensity used for rotation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="sigma_I_translation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute sigma_I_translation in category pdbx_phasing_MR identifies the sigma cut off of intensity used for translation search.</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute entry_id in category pdbx_phasing_MR identifies the data block.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |