<xsd:complexType name="exptl_crystalType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the EXPTL_CRYSTAL category record the results of experimental measurements on the crystal or crystals used, such as shape, size or density. Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. <PDBx:exptl_crystalCategory> <PDBx:exptl_crystal id="xst2l"> <PDBx:F_000>202</PDBx:F_000> <PDBx:colour>pale yellow</PDBx:colour> <PDBx:density_Matthews>1.01</PDBx:density_Matthews> <PDBx:density_diffrn>1.113</PDBx:density_diffrn> <PDBx:density_meas>1.11</PDBx:density_meas> <PDBx:density_meas_temp>294.5</PDBx:density_meas_temp> <PDBx:density_method>neutral buoyancy</PDBx:density_method> <PDBx:density_percent_sol>0.15</PDBx:density_percent_sol> <PDBx:description>hexagonal rod, uncut</PDBx:description> <PDBx:preparation> hanging drop, crystal soaked in 10% ethylene glycol for 10 h, then placed in nylon loop at data collection time</PDBx:preparation> <PDBx:size_max>0.30</PDBx:size_max> <PDBx:size_mid>0.20</PDBx:size_mid> <PDBx:size_min>0.05</PDBx:size_min> <PDBx:size_rad>0.025</PDBx:size_rad> </PDBx:exptl_crystal> </PDBx:exptl_crystalCategory> Example 2 - using separate items to define upper and lower limits for a value. <PDBx:exptl_crystalCategory> <PDBx:exptl_crystal id="xst2l"> <PDBx:density_meas_gt>2.5</PDBx:density_meas_gt> <PDBx:density_meas_lt>5.0</PDBx:density_meas_lt> </PDBx:exptl_crystal> </PDBx:exptl_crystalCategory> Example 3 - here the density was measured at some unspecified temperature below room temperature. <PDBx:exptl_crystalCategory> <PDBx:exptl_crystal id="xst2l"> <PDBx:density_meas_temp_lt>300</PDBx:density_meas_temp_lt> </PDBx:exptl_crystal> </PDBx:exptl_crystalCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="exptl_crystal" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="F_000" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions and is calculated as F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 degree f~i~ = imaginary part of the scattering factors at theta = 0 degree the sum is taken over each atom in the unit cell</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="colour" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The colour of the crystal. dark green</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="colour_lustre" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of attribute colour_modifier in category exptl_crystal with attribute colour_primary in category exptl_crystal, as in 'dark-green' or 'bluish-violet', if necessary combined with attribute colour_lustre in category exptl_crystal, as in 'metallic-green'.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="metallic"/>
<xsd:enumeration value="dull"/>
<xsd:enumeration value="clear"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="colour_modifier" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of attribute colour_modifier in category exptl_crystal with attribute colour_primary in category exptl_crystal, as in 'dark-green' or 'bluish-violet', if necessary combined with attribute colour_lustre in category exptl_crystal, as in 'metallic-green'.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="light"/>
<xsd:enumeration value="dark"/>
<xsd:enumeration value="whitish"/>
<xsd:enumeration value="blackish"/>
<xsd:enumeration value="grayish"/>
<xsd:enumeration value="brownish"/>
<xsd:enumeration value="reddish"/>
<xsd:enumeration value="pinkish"/>
<xsd:enumeration value="orangish"/>
<xsd:enumeration value="yellowish"/>
<xsd:enumeration value="greenish"/>
<xsd:enumeration value="bluish"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="colour_primary" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of attribute colour_modifier in category exptl_crystal with attribute colour_primary in category exptl_crystal, as in 'dark-green' or 'bluish-violet', if necessary combined with attribute colour_lustre in category exptl_crystal, as in 'metallic-green'.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="colourless"/>
<xsd:enumeration value="white"/>
<xsd:enumeration value="black"/>
<xsd:enumeration value="gray"/>
<xsd:enumeration value="brown"/>
<xsd:enumeration value="red"/>
<xsd:enumeration value="pink"/>
<xsd:enumeration value="orange"/>
<xsd:enumeration value="yellow"/>
<xsd:enumeration value="green"/>
<xsd:enumeration value="blue"/>
<xsd:enumeration value="violet"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="density_Matthews" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The density of the crystal, expressed as the ratio of the volume of the asymmetric unit to the molecular mass of a monomer of the structure, in units of angstroms^3^ per dalton. Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="density_diffrn" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Density values calculated from the crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre).</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="density_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre).</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="density_meas_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The estimated standard deviation of attribute density_meas in category exptl_crystal.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="megagrams_per_cubic_metre" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="density_meas_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value above which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which attribute density_meas in category exptl_crystal should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under attribute density_meas in category exptl_crystal. lower limit for the density (only the range within which the density lies was given in the original paper) 2.5</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="density_meas_lt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value below which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which attribute density_meas in category exptl_crystal should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under attribute density_meas in category exptl_crystal. specimen floats in water 1.0 upper limit for the density (only the range within which the density lies was given in the original paper) 5.0</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="density_meas_temp" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Temperature in kelvins at which attribute density_meas in category exptl_crystal was determined.</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="density_meas_temp_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The estimated standard deviation of attribute density_meas_temp in category exptl_crystal.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="kelvins" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="density_meas_temp_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Temperature in kelvins above which attribute density_meas in category exptl_crystal was determined. attribute density_meas_temp_gt in category exptl_crystal and attribute density_meas_temp_lt in category exptl_crystal should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under attribute density_meas_temp in category exptl_crystal.</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="density_meas_temp_lt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Temperature in kelvins below which attribute density_meas in category exptl_crystal was determined. attribute density_meas_temp_gt in category exptl_crystal and attribute density_meas_temp_lt in category exptl_crystal should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under attribute density_meas_temp in category exptl_crystal. The density was measured at some unspecified temperature below room temperature. 300</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="density_method" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The method used to measure attribute density_meas in category exptl_crystal.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="density_percent_sol" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Density value P calculated from the crystal cell and contents, expressed as per cent solvent. P = 1 - (1.23 N MMass) / V N = the number of molecules in the unit cell MMass = the molecular mass of each molecule (gm/mole) V = the volume of the unit cell (A^3^) 1.23 = a conversion factor evaluated as: (0.74 cm^3^/g) (10^24^ A^3^/cm^3^) -------------------------------------- (6.02*10^23^) molecules/mole where 0.74 is an assumed value for the partial specific volume of the molecule</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="description" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead the specific items in the EXPTL_CRYSTAL category relating to size for the gross dimensions of the crystal and data items in the EXPTL_CRYSTAL_FACE category to describe the relationship between individual faces.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_crystal_image_format" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The image format for the file containing the image of crystal specified as an RFC2045/RFC2046 mime type. jpeg gif tiff</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_crystal_image_url" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The URL for an a file containing the image of crystal.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_mosaicity" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The of the distribution of mis-orientation angles specified in degrees of all the unit cells in the crystal. Lower mosaicity indicates better ordered crystals.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_mosaicity_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The uncertainty in the mosaicity estimate for the crystal.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="preparation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements. mounted in an argon-filled quartz capillary</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="size_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum dimension of the crystal. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment.</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="size_mid" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The medial dimension of the crystal. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment.</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="size_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The minimum dimension of the crystal. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment.</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="size_rad" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The radius of the crystal, if the crystal is a sphere or a cylinder. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment.</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="id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute id in category exptl_crystal must uniquely identify a record in the EXPTL_CRYSTAL list. Note that this item need not be a number; it can be any unique identifier.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |