<xsd:complexType name="phasing_MIR_shellType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution. Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. <PDBx:phasing_MIR_shellCategory> <PDBx:phasing_MIR_shell d_res_high="8.3" d_res_low="15.0"> <PDBx:FOM>0.69</PDBx:FOM> <PDBx:reflns>80</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="6.4" d_res_low="8.3"> <PDBx:FOM>0.73</PDBx:FOM> <PDBx:reflns>184</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="5.2" d_res_low="6.4"> <PDBx:FOM>0.72</PDBx:FOM> <PDBx:reflns>288</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="4.4" d_res_low="5.2"> <PDBx:FOM>0.65</PDBx:FOM> <PDBx:reflns>406</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="3.8" d_res_low="4.4"> <PDBx:FOM>0.54</PDBx:FOM> <PDBx:reflns>554</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="3.4" d_res_low="3.8"> <PDBx:FOM>0.53</PDBx:FOM> <PDBx:reflns>730</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="3.0" d_res_low="3.4"> <PDBx:FOM>0.50</PDBx:FOM> <PDBx:reflns>939</PDBx:reflns> </PDBx:phasing_MIR_shell> </PDBx:phasing_MIR_shellCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="phasing_MIR_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="FOM" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct the integral is taken over the range alpha = 0 to 2 pi.</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="FOM_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.</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="FOM_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.</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="R_cullis" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| 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 sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38.</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="R_kraut" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.</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="loc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections</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="mean_phase" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean of the phase values for all reflections in this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_R_cullis_acentric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record R_Cullis from from acentric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_R_cullis_centric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record R_Cullis from from centric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_R_kraut_acentric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record R_kraut from from acentric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_R_kraut_centric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record R_Kraut from from centric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_loc_acentric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record lack of closure from acentric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_loc_centric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record lack of closure from centric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_power_acentric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record phasing power from acentric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_power_centric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record phasing power from centric reflection for each shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="power" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections</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="reflns" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of reflections in this shell.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of acentric reflections in this shell.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of anomalous reflections in this shell.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of centric reflections in this shell.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="d_res_high" use="required">
<xsd:annotation>
<xsd:documentation xml:lang="en">The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. Note that the resolution limits of shells in the items attribute d_res_high in category phasing_MIR_shell and attribute d_res_low in category phasing_MIR_shell are independent of the resolution limits of shells in the items attribute d_res_high in category reflns_shell and attribute d_res_low in category reflns_shell.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="d_res_low" use="required">
<xsd:annotation>
<xsd:documentation xml:lang="en">The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. Note that the resolution limits of shells in the items attribute d_res_high in category phasing_MIR_shell and attribute d_res_low in category phasing_MIR_shell are independent of the resolution limits of shells in the items attribute d_res_high in category reflns_shell and attribute d_res_low in category reflns_shell.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |