<xsd:complexType name="reflns_shellType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:reflns_shellCategory> <PDBx:reflns_shell pdbx_ordinal="1"> <PDBx:Rmerge_F_obs>1.98</PDBx:Rmerge_F_obs> <PDBx:d_res_high>31.38</PDBx:d_res_high> <PDBx:d_res_low>3.82</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>69.8</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>9024</PDBx:number_measured_obs> <PDBx:number_unique_obs>2540</PDBx:number_unique_obs> <PDBx:percent_possible_obs>96.8</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="2"> <PDBx:Rmerge_F_obs>3.85</PDBx:Rmerge_F_obs> <PDBx:d_res_high>3.82</PDBx:d_res_high> <PDBx:d_res_low>3.03</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>26.1</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>7413</PDBx:number_measured_obs> <PDBx:number_unique_obs>2364</PDBx:number_unique_obs> <PDBx:percent_possible_obs>95.1</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="3"> <PDBx:Rmerge_F_obs>6.37</PDBx:Rmerge_F_obs> <PDBx:d_res_high>3.03</PDBx:d_res_high> <PDBx:d_res_low>2.65</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>10.5</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>5640</PDBx:number_measured_obs> <PDBx:number_unique_obs>2123</PDBx:number_unique_obs> <PDBx:percent_possible_obs>86.2</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="4"> <PDBx:Rmerge_F_obs>8.01</PDBx:Rmerge_F_obs> <PDBx:d_res_high>2.65</PDBx:d_res_high> <PDBx:d_res_low>2.41</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>6.4</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>4322</PDBx:number_measured_obs> <PDBx:number_unique_obs>1882</PDBx:number_unique_obs> <PDBx:percent_possible_obs>76.8</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="5"> <PDBx:Rmerge_F_obs>9.86</PDBx:Rmerge_F_obs> <PDBx:d_res_high>2.41</PDBx:d_res_high> <PDBx:d_res_low>2.23</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>4.3</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>3247</PDBx:number_measured_obs> <PDBx:number_unique_obs>1714</PDBx:number_unique_obs> <PDBx:percent_possible_obs>70.4</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="6"> <PDBx:Rmerge_F_obs>13.99</PDBx:Rmerge_F_obs> <PDBx:d_res_high>2.23</PDBx:d_res_high> <PDBx:d_res_low>2.10</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>3.1</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>1140</PDBx:number_measured_obs> <PDBx:number_unique_obs>812</PDBx:number_unique_obs> <PDBx:percent_possible_obs>33.3</PDBx:percent_possible_obs> </PDBx:reflns_shell> </PDBx:reflns_shellCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="reflns_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Rmerge_F_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Residual factor Rmerge for all reflections that satisfy the resolution limits established by attribute d_res_high in category reflns_shell and attribute d_res_low. in category reflns_shell sum~i~(sum~j~|F~j~ - <F>|) Rmerge(F) = -------------------------- sum~i~(sum~j~<F>) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection</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="Rmerge_F_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of Rmerge(F) for significantly intense reflections (see attribute threshold_expression) in category reflns in a given shell. sum~i~ ( sum~j~ | F~j~ - <F> | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ <F> ) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.</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="Rmerge_F_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Residual factor Rmerge for reflections that satisfy the resolution limits established by attribute d_res_high in category reflns_shell and attribute d_res_low in category reflns_shell and the observation criterion established by attribute observed_criterion. in category reflns sum~i~(sum~j~|F~j~ - <F>|) Rmerge(F) = -------------------------- sum~i~(sum~j~<F>) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection</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="Rmerge_I_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - <I>|) Rmerge(I) = -------------------------- sum~i~(sum~j~<I>) I~j~ = the intensity of the jth observation of reflection i <I> = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection</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="Rmerge_I_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of Rmerge(I) for significantly intense reflections (see attribute threshold_expression) in category reflns in a given shell. sum~i~ ( sum~j~ | I~j~ - <I> | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ <I> ) I~j~ = the intensity of the jth observation of reflection i <I> = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.</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="Rmerge_I_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of Rmerge(I) for reflections classified as 'observed' (see attribute observed_criterion) in category reflns in a given shell. sum~i~(sum~j~|I~j~ - <I>|) Rmerge(I) = -------------------------- sum~i~(sum~j~<I>) I~j~ = the intensity of the jth observation of reflection i <I> = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection</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="d_res_high" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The smallest value in angstroms for the interplanar spacings for the reflections 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:element>
<xsd:element name="d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The highest value in angstroms for the interplanar spacings for the reflections 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:element>
<xsd:element name="meanI_over_sigI_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="meanI_over_sigI_gt" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The ratio of the mean of the intensities of the significantly intense reflections (see attribute threshold_expression) in category reflns in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="meanI_over_sigI_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The ratio of the mean of the intensities of the reflections classified as 'observed' (see attribute observed_criterion) in category reflns in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="meanI_over_uI_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="meanI_over_uI_gt" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The ratio of the mean of the intensities of the significantly intense reflections (see attribute threshold_expression) in category reflns in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_measured_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of reflections measured for this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_measured_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of significantly intense reflections (see attribute threshold_expression) in category reflns measured for 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="number_measured_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of reflections classified as 'observed' (see attribute observed_criterion) in category reflns for this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_possible" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of unique reflections it is possible to measure 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="number_unique_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of measured reflections which are symmetry- unique after merging for this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_unique_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of significantly intense reflections (see attribute threshold_expression) in category reflns resulting from merging measured symmetry-equivalent reflections for this resolution 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="number_unique_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of measured reflections classified as 'observed' (see attribute observed_criterion) in category reflns which are symmetry-unique after merging for this shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_CC_half" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets within the resolution shell. Ref: Karplus & Diederichs (2012), Science 336, 1030-33</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="-1"/>
<xsd:maxInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_R_split" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the data within the resolution shell. Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_Rpim_I_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The precision-indicating merging R factor value Rpim, for merging all intensities in a given shell. sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | Rpim = -------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i <I~i~> = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_Rrim_I_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in a given shell. sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | Rrim = -------------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i <I~i~> = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_Rsym_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">R sym value in percent.</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_chi_squared" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Chi-squared statistic for this resolution shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_diffrn_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">An identifier for the diffraction data set corresponding to this resolution shell. Multiple diffraction data sets specified as a comma separated list.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_netI_over_sigmaI_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean of the ratio of the intensities to their standard uncertainties of all reflections in the resolution shell. attribute pdbx_netI_over_sigmaI_all in category reflns_shell = <I/sigma(I)></xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_netI_over_sigmaI_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean of the ratio of the intensities to their standard uncertainties of observed reflections (see attribute observed_criterion) in category reflns in the resolution shell. attribute pdbx_netI_over_sigmaI_obs in category reflns_shell = <I/sigma(I)></xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_redundancy" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Redundancy for the current shell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_rejects" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of rejected reflections in the resolution shell. Reflections may be rejected from scaling by setting the observation criterion, attribute observed_criterion. in category reflns</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="percent_possible_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The percentage of geometrically possible reflections represented by all reflections measured for 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="percent_possible_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The percentage of geometrically possible reflections represented by significantly intense reflections (see attribute threshold_expression) in category reflns measured for this shell.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="percent_possible_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see attribute observed_criterion) in category reflns for 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:all>
<xsd:attribute name="pdbx_ordinal" use="required" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">An ordinal identifier for this resolution shell.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |