<xsd:complexType name="refine_ls_restrType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refine_ls_restrCategory> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="bond_d"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.018</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.020</PDBx:dev_ideal_target> <PDBx:number>1654</PDBx:number> <PDBx:rejects>22</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="angle_d"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.038</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.030</PDBx:dev_ideal_target> <PDBx:number>2246</PDBx:number> <PDBx:rejects>139</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="planar_d"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.043</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.040</PDBx:dev_ideal_target> <PDBx:number>498</PDBx:number> <PDBx:rejects>21</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="planar"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.015</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.020</PDBx:dev_ideal_target> <PDBx:number>270</PDBx:number> <PDBx:rejects>1</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="chiral"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.177</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.150</PDBx:dev_ideal_target> <PDBx:number>278</PDBx:number> <PDBx:rejects>2</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="singtor_nbd"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.216</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.500</PDBx:dev_ideal_target> <PDBx:number>582</PDBx:number> <PDBx:rejects>0</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="multtor_nbd"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.207</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.500</PDBx:dev_ideal_target> <PDBx:number>419</PDBx:number> <PDBx:rejects>0</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="xyhbond_nbd"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>0.245</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.500</PDBx:dev_ideal_target> <PDBx:number>149</PDBx:number> <PDBx:rejects>0</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="planar_tor"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>2.6</PDBx:dev_ideal> <PDBx:dev_ideal_target>3.0</PDBx:dev_ideal_target> <PDBx:number>203</PDBx:number> <PDBx:rejects>9</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="staggered_tor"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>17.4</PDBx:dev_ideal> <PDBx:dev_ideal_target>15.0</PDBx:dev_ideal_target> <PDBx:number>298</PDBx:number> <PDBx:rejects>31</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-ray" type="orthonormal_tor"> <PDBx:criterion>> 2\s</PDBx:criterion> <PDBx:dev_ideal>18.1</PDBx:dev_ideal> <PDBx:dev_ideal_target>20.0</PDBx:dev_ideal_target> <PDBx:number>12</PDBx:number> <PDBx:rejects>1</PDBx:rejects> </PDBx:refine_ls_restr> </PDBx:refine_ls_restrCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="refine_ls_restr" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="criterion" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement. > 3\s</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="dev_ideal" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. For instance, bond distances may deviate by 0.018 \%A (r.m.s.) from ideal values in the current model.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="dev_ideal_target" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of parameters of this type subjected to restraint in least-squares refinement.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_restraint_function" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The functional form of the restraint function used in the least-squares refinement. SINUSOIDAL HARMONIC SEMIHARMONIC</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="rejects" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of parameters of this type that deviate from ideal values by more than the amount defined in attribute criterion in category refine_ls_restr in the model obtained by restrained least-squares refinement.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="weight" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The weighting value applied to this type of restraint in the least-squares refinement.</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<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 refine_ls_restr can be used to distinguish the results of joint refinements.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="type" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The type of the parameter being restrained. Explicit sets of data values are provided for the programs PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with RESTRAIN_). As computer programs change, these data values are given as examples, not as an enumeration list. Computer programs that convert a data block to a refinement table will expect the exact form of the data values given here to be used. bond distance p_bond_d bond angle expressed as a distance p_angle_d planar 1,4 distance p_planar_d X-H bond distance p_xhbond_d X-H bond angle expressed as a distance p_xhangle_d hydrogen distance p_hydrog_d special distance p_special_d planes p_planar chiral centres p_chiral single-torsion non-bonded contact p_singtor_nbd multiple-torsion non-bonded contact p_multtor_nbd possible (X...Y) hydrogen bond p_xyhbond_nbd possible (X-H...Y) hydrogen bond p_xhyhbond_nbd special torsion angle p_special_tor planar torsion angle p_planar_tor staggered torsion angle p_staggered_tor orthonormal torsion angle p_orthonormal_tor main-chain bond isotropic displacement parameter p_mcbond_it main-chain angle isotropic displacement parameter p_mcangle_it side-chain bond isotropic displacement parameter p_scbond_it side-chain angle isotropic displacement parameter p_scangle_it X-H bond isotropic displacement parameter p_xhbond_it X-H angle isotropic displacement parameter p_xhangle_it special isotropic displacement parameter p_special_it The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range less than 2.12 Angstroms. RESTRAIN_Distances < 2.12 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range 2.12 - 2.625 Angstroms. RESTRAIN_Distances 2.12 < D < 2.625 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range greater than 2.625 Angstroms. RESTRAIN_Distances > 2.625 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for peptide planes. RESTRAIN_Peptide Planes The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for rings and planes other than peptide planes. RESTRAIN_Ring and other planes RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4 RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6 RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0 RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2 RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4 RESTRAIN_rms diffs for Uiso atoms at dist >2.4</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |