<xsd:complexType name="pdbx_refineType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the PDBX_REFINE category record details about additional structure refinement parameters which are needed to complete legacy REMARK 3 refinement templates in PDB format files. Example 1 - PDB placeholders for refinement program SHELX <PDBx:pdbx_refineCategory> <PDBx:pdbx_refine entry_id="ABC001" pdbx_refine_id="x-ray"> <PDBx:R_factor_all_4sig_cutoff>0.174</PDBx:R_factor_all_4sig_cutoff> <PDBx:R_factor_obs_4sig_cutoff>0.169</PDBx:R_factor_obs_4sig_cutoff> <PDBx:free_R_factor_4sig_cutoff>0.216</PDBx:free_R_factor_4sig_cutoff> <PDBx:free_R_val_test_set_ct_4sig_cutoff>164</PDBx:free_R_val_test_set_ct_4sig_cutoff> <PDBx:free_R_val_test_set_size_perc_4sig_cutoff>1.29</PDBx:free_R_val_test_set_size_perc_4sig_cutoff> <PDBx:number_reflns_obs_4sig_cutoff>1263</PDBx:number_reflns_obs_4sig_cutoff> </PDBx:pdbx_refine> </PDBx:pdbx_refineCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="pdbx_refine" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_factor_all_4sig_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">R-value (all reflections, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 0.174</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="R_factor_all_no_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">R-value (all reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="R_factor_obs_4sig_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">R-value (working set, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 0.169</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="R_factor_obs_no_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">R-value (working set reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_error_no_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Free R-value error(no cutoff)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_factor_4sig_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">R free value (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data. 0.216</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_factor_no_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Free R-value (no cutoff) Placeholder for PDB mapping of SHELXL refinement data.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_val_4sig_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Free R-value (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_val_test_set_ct_4sig_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Free R-value test set count (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 164</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_val_test_set_ct_no_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Free R-value test set count (no cutoff) Placeholder for PDB mapping of SHELXL refinement data.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_val_test_set_size_perc_4sig_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Free R-value test set size (in percent, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 1.29</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="free_R_val_test_set_size_perc_no_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Free R-value test set size (in percent, no cutoff) Placeholder for PDB mapping of SHELXL refinement data.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_reflns_obs_4sig_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Total number of reflections (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data. 1263</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_reflns_obs_no_cutoff" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Total number of reflections (no cutoff). Placeholder for PDB mapping of SHELXL refinement data.</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">This data item is a pointer to attribute id in category entry in the ENTRY category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="pdbx_refine_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category pdbx_refine can be used to distinguish the results of joint refinements.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |