<xsd:complexType name="phasing_MIR_der_shellType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_shell indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) 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_der_shellCategory> <PDBx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="KAu(CN)2"> <PDBx:ha_ampl>54</PDBx:ha_ampl> <PDBx:loc>26</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="KAu(CN)2"> <PDBx:ha_ampl>54</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="KAu(CN)2"> <PDBx:ha_ampl>50</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="KAu(CN)2"> <PDBx:ha_ampl>44</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="KAu(CN)2"> <PDBx:ha_ampl>39</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="KAu(CN)2"> <PDBx:ha_ampl>33</PDBx:ha_ampl> <PDBx:loc>21</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="KAu(CN)2"> <PDBx:ha_ampl>28</PDBx:ha_ampl> <PDBx:loc>17</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="KAu(CN)2"> <PDBx:ha_ampl>38</PDBx:ha_ampl> <PDBx:loc>21</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="K2HgI4"> <PDBx:ha_ampl>149</PDBx:ha_ampl> <PDBx:loc>87</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="K2HgI4"> <PDBx:ha_ampl>121</PDBx:ha_ampl> <PDBx:loc>73</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="K2HgI4"> <PDBx:ha_ampl>95</PDBx:ha_ampl> <PDBx:loc>61</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="K2HgI4"> <PDBx:ha_ampl>80</PDBx:ha_ampl> <PDBx:loc>60</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="K2HgI4"> <PDBx:ha_ampl>73</PDBx:ha_ampl> <PDBx:loc>63</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="K2HgI4"> <PDBx:ha_ampl>68</PDBx:ha_ampl> <PDBx:loc>57</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="K2HgI4"> <PDBx:ha_ampl>63</PDBx:ha_ampl> <PDBx:loc>46</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="K2HgI4"> <PDBx:ha_ampl>79</PDBx:ha_ampl> <PDBx:loc>58</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="K3IrCl6"> <PDBx:ha_ampl>33</PDBx:ha_ampl> <PDBx:loc>27</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="K3IrCl6"> <PDBx:ha_ampl>40</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="K3IrCl6"> <PDBx:ha_ampl>31</PDBx:ha_ampl> <PDBx:loc>22</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="K3IrCl6"> <PDBx:ha_ampl>27</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="K3IrCl6"> <PDBx:ha_ampl>22</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="K3IrCl6"> <PDBx:ha_ampl>19</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="K3IrCl6"> <PDBx:ha_ampl>16</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="K3IrCl6"> <PDBx:ha_ampl>23</PDBx:ha_ampl> <PDBx:loc>21</PDBx:loc> </PDBx:phasing_MIR_der_shell> </PDBx:phasing_MIR_der_shellCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="phasing_MIR_der_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<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 for this derivative 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 for this derivative 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="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 for this derivative 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 int 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="ha_ampl" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean heavy-atom amplitude for reflections for this derivative in this shell.</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 for this derivative 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="pdbx_R_cullis_acentric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record R Cullis obtained from acentric data for each derivative, but broken into resolution shells</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 obtained from centric data for each derivative, but broken into resolution shells</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 obtained from acentric data for each derivative, but broken into resolution shells</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 obtained from centric data for each derivative, but broken into resolution shells</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_fom_acentric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record figure of merit obtained from acentric data for each derivative, but broken into resolution shells</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_fom_centric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record figure of merit obtained from centric data for each derivative, but broken into resolution shells</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 obtained from acentric data for each derivative, but broken into resolution shells</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 obtained from centric data for each derivative, but broken into resolution shells</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 obtained from acentric data for each derivative, but broken into resolution shells</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 obtained from centric data for each derivative, but broken into resolution shells</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_reflns_acentric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">record number of acentric reflections used for phasing for each derivative, but broken into resolution shells</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_reflns_centric" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">record number of centric reflections used for phasing for each derivative, but broken into resolution shells</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="phase" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean of the phase values for reflections for this derivative in this 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 for this derivative 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: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 for this derivative in this shell. This is called the highest resolution.</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 for this derivative in this shell. This is called the lowest resolution.</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="der_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute id in category phasing_MIR_der in the PHASING_MIR_DER category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |