<xsd:complexType name="reflnsType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:reflnsCategory> <PDBx:reflns pdbx_ordinal="1"> <PDBx:d_resolution_high>2.00</PDBx:d_resolution_high> <PDBx:d_resolution_low>8.00</PDBx:d_resolution_low> <PDBx:data_reduction_details> Merging and scaling based on only those reflections with I > \s(I).</PDBx:data_reduction_details> <PDBx:data_reduction_method> Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit.</PDBx:data_reduction_method> <PDBx:details>none</PDBx:details> <PDBx:entry_id>5HVP</PDBx:entry_id> <PDBx:limit_h_max>22</PDBx:limit_h_max> <PDBx:limit_h_min>0</PDBx:limit_h_min> <PDBx:limit_k_max>46</PDBx:limit_k_max> <PDBx:limit_k_min>0</PDBx:limit_k_min> <PDBx:limit_l_max>57</PDBx:limit_l_max> <PDBx:limit_l_min>0</PDBx:limit_l_min> <PDBx:number_obs>7228</PDBx:number_obs> <PDBx:observed_criterion>> 1 \s(I)</PDBx:observed_criterion> <PDBx:pdbx_diffrn_id>1</PDBx:pdbx_diffrn_id> </PDBx:reflns> </PDBx:reflnsCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:reflnsCategory> <PDBx:reflns pdbx_ordinal="1"> <PDBx:d_resolution_high>0.8733</PDBx:d_resolution_high> <PDBx:d_resolution_low>11.9202</PDBx:d_resolution_low> <PDBx:entry_id>1TOZ</PDBx:entry_id> <PDBx:limit_h_max>6</PDBx:limit_h_max> <PDBx:limit_h_min>0</PDBx:limit_h_min> <PDBx:limit_k_max>17</PDBx:limit_k_max> <PDBx:limit_k_min>0</PDBx:limit_k_min> <PDBx:limit_l_max>22</PDBx:limit_l_max> <PDBx:limit_l_min>0</PDBx:limit_l_min> <PDBx:number_all>1592</PDBx:number_all> <PDBx:number_obs>1408</PDBx:number_obs> <PDBx:observed_criterion>F_>_6.0_\s(F)</PDBx:observed_criterion> <PDBx:pdbx_diffrn_id>1</PDBx:pdbx_diffrn_id> </PDBx:reflns> </PDBx:reflnsCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="reflns" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="B_iso_Wilson_estimate" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms_squared" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Friedel_coverage" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The proportion of Friedel-related reflections present in the number of 'independent' reflections specified by the item attribute number_all. in category reflns This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures, the value of attribute Friedel_coverage in category reflns is necessarily equal to 0.0, as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, attribute Friedel_coverage in category reflns is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, attribute Friedel_coverage in category reflns will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are nonzero, they are when l=0. (d) For a crystal in space group Pmm2, measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for attribute Friedel_coverage in category reflns.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_free_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of the method by which a subset of reflections was selected for exclusion from refinement so as to be used in the calculation of a 'free' R factor. The data set was sorted with l varying most rapidly and h varying least rapidly. Every 10th reflection in this sorted list was excluded from refinement and included in the calculation of a 'free' R factor.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<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_resolution_high in category reflns and attribute d_resolution_low. 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_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_resolution_high in category reflns and attribute d_resolution_low in category reflns and the observation limit 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="d_resolution_high" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The smallest value for the interplanar spacings for the reflection data. 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_resolution_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The largest value for the interplanar spacings for the reflection data. 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="data_reduction_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of special aspects of the data-reduction procedures. Merging and scaling based on only those reflections with I > sig(I).</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="data_reduction_method" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The method used for data reduction. Note that this is not the computer program used, which is described in the SOFTWARE category, but the method itself. This data item should be used to describe significant methodological options used within the data-reduction programs. Profile fitting by method of Kabsch (1987). Scaling used spherical harmonic coefficients.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of reflection data not covered by other data names. This should include details of the Friedel pairs.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="entry_id" minOccurs="1" maxOccurs="1" 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:element>
<xsd:element name="limit_h_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Maximum value of the Miller index h for the reflection data. This need not have the same value as attribute limit_h_max in category diffrn_reflns.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_h_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Minimum value of the Miller index h for the reflection data. This need not have the same value as attribute limit_h_min in category diffrn_reflns.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_k_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Maximum value of the Miller index k for the reflection data. This need not have the same value as attribute limit_k_max in category diffrn_reflns.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_k_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Minimum value of the Miller index k for the reflection data. This need not have the same value as attribute limit_k_min in category diffrn_reflns.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_l_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Maximum value of the Miller index l for the reflection data. This need not have the same value as attribute limit_l_max in category diffrn_reflns.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_l_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Minimum value of the Miller index l for the reflection data. This need not have the same value as attribute limit_l_min in category diffrn_reflns.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. The item attribute details in category reflns describes the reflection data.</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_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of reflections in the REFLN list (not the DIFFRN_REFLN list) that are significantly intense, satisfying the criterion specified by attribute threshold_expression in category reflns. This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item attribute details in category reflns.</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_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see attribute observed_criterion). in category reflns This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="observed_criterion" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. >2sigma(I)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="observed_criterion_F_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of F.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="observed_criterion_F_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of F.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="observed_criterion_I_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of I.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="observed_criterion_I_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of I.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="observed_criterion_sigma_F" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(F).</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="observed_criterion_sigma_I" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(I).</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. 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 overall data. 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_Rmerge_I_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The R value for merging all intensities in this data set.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_Rmerge_I_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The R value for merging intensities satisfying the observed criteria in this data set.</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 this data set. 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 this data set. 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" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The R sym value as a decimal number. 0.02</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_chi_squared" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Overall Chi-squared statistic.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_d_opt" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The optical resolution of the data set, d(opt), is the expected minimum distance between two resolved peaks in an electron-density map. d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^ sigma(Patt) = standard deviation of the Gaussian function fitted to the Patterson origin peak sigma(sph) = standard deviation of the Gaussian function fitted to the origin peak of the spherical interference function, representing the Fourier transform of a sphere with radius 1/dmin dmin = nominal resolution (_reflns.d_resolution_high) Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). Acta Cryst. D55, 191-205. (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html) Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_d_res_high_opt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The highest optical resolution for this reflection data set as determined by computational method attribute pdbx_d_res_opt_method in category reflns. 1.2</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_d_res_low_opt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The lowest optical resolution for this reflection data set as determined by computational method attribute pdbx_d_res_opt_method in category reflns. 20.5</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_d_res_opt_method" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The computational method used to determine the optical resolution limits attribute pdbx_d_res_high_opt in category reflns and attribute pdbx_d_res_low_opt in category reflns. SFCHECK</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_diffrn_id" minOccurs="1" maxOccurs="1" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">An identifier for the diffraction data set for this set of summary statistics. Multiple diffraction data sets entered as a comma separated list.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_netI_over_av_sigmaI" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The ratio of the average intensity to the average uncertainty, <I>/<sigma(I)>.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_netI_over_sigmaI" 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, <I/sigma(I)>.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_number_measured_all" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Total number of measured reflections. 23000 140000</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">Overall redundancy for this data set (%).</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_res_netI_over_av_sigmaI_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Resolution (angstrom) for reflections with <I>/<sigma(I)> = 2.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_res_netI_over_sigmaI_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Resolution (angstroms) for reflections with <I/sigma(I)> = 2.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_scaling_rejects" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Number of reflections rejected in scaling operations.</xsd:documentation>
</xsd:annotation>
</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 that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by attribute observed_criterion in category reflns.</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="phase_calculation_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute phase_calculation_details in category reflns describes a special details about calculation of phases in attribute phase_calc in category refln. From model NCS averaging Solvent flipping Solvent flattening Multiple crystal averaging Multiple phase modification Other phase modification</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="threshold_expression" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by attribute number_gt. in category reflns These reflections are used in the calculation of attribute ls_R_factor_gt in category refine. I>2u(I)</xsd:documentation>
</xsd:annotation>
</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 set of reflection statistics.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |