<?xml version="1.0" encoding="UTF-8"?>
<emd xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="https://github.com/emdb-empiar/emdb-schemas/blob/master/v3/v3_0_2_0/emdb.xsd" emdb_id="EMD-10723" version="3.0.2.0">
    <admin>
        <current_status>
            <date>2020-11-18</date>
            <code>REL</code>
            <processing_site>PDBe</processing_site>
        </current_status>
        <sites>
            <deposition>PDBe</deposition>
            <last_processing>PDBe</last_processing>
        </sites>
        <key_dates>
            <deposition>2020-03-03</deposition>
            <header_release>2020-03-11</header_release>
            <map_release>2020-09-16</map_release>
            <update>2020-11-18</update>
        </key_dates>
        <grant_support>
            <grant_reference>
                <funding_body>European Research Council (ERC)</funding_body>
                <code>ERC-AdG-2012-321295</code>
                <country>Switzerland</country>
            </grant_reference>
            <grant_reference>
                <funding_body>Human Frontier Science Program (HFSP)</funding_body>
                <code>LT000971/2016</code>
                <country>Switzerland</country>
            </grant_reference>
        </grant_support>
        <title>OP protein cage</title>
        <authors_list>
            <author>Edwardson TGW</author>
            <author>Tetter S</author>
            <author>Hilvert D</author>
        </authors_list>
    </admin>
    <crossreferences>
        <citation_list>
            <primary_citation>
                <journal_citation published="true">
                    <author order="1">Edwardson TGW</author>
                    <author order="2">Tetter S</author>
                    <author order="3">Hilvert D</author>
                    <title>Two-tier supramolecular encapsulation of small molecules in a protein cage.</title>
                    <journal_abbreviation>Nat Commun</journal_abbreviation>
                    <country>UK</country>
                    <volume>11</volume>
                    <first_page>5410</first_page>
                    <last_page>5410</last_page>
                    <year>2020</year>
                    <external_references type="PUBMED">33106476</external_references>
                    <external_references type="DOI">doi:10.1038/s41467-020-19112-1</external_references>
                    <external_references type="ISSN">2041-1723</external_references>
                </journal_citation>
            </primary_citation>
        </citation_list>
        <emdb_list>
            <emdb_reference>
                <emdb_id>EMD-10723</emdb_id>
                <relationship>
                    <other>associated EM volume</other>
                </relationship>
            </emdb_reference>
        </emdb_list>
    </crossreferences>
    <sample>
        <name>OP protein cage</name>
        <supramolecule_list>
            <complex_supramolecule supramolecule_id="1">
                <name>OP protein cage</name>
                <parent>0</parent>
                <macromolecule_list>
                    <macromolecule>
                        <macromolecule_id>1</macromolecule_id>
                    </macromolecule>
                </macromolecule_list>
                <details>Positively supercharged variant of the computationally designed cage protein O3-33</details>
                <natural_source database="NCBI">
                    <organism ncbi="28901">Salmonella enterica</organism>
                </natural_source>
                <recombinant_expression database="NCBI">
                    <recombinant_organism ncbi="469008">Escherichia coli BL21(DE3)</recombinant_organism>
                </recombinant_expression>
            </complex_supramolecule>
        </supramolecule_list>
        <macromolecule_list>
            <protein_or_peptide macromolecule_id="1">
                <name>OP protein cage</name>
                <natural_source database="NCBI">
                    <organism ncbi="28901">Salmonella enterica</organism>
                </natural_source>
                <recombinant_expression database="NCBI">
                    <recombinant_organism ncbi="469008">Escherichia coli BL21(DE3)</recombinant_organism>
                </recombinant_expression>
                <enantiomer>LEVO</enantiomer>
                <sequence>
                    <string>MSQAIGILELRSIAAGMELGDAMLKSANVDLLVSKTISRGKFLLMLGGDIGAIQQAIETGTSQAGRLLVDSLVLANIHPSVLPAISGLNSVDKRQAVGIVETRSVAACISAADRAVKGSNVTLVRVHMARGIGGKCYMVVAGDVSDVALAVTVASSSAGAYGRLVYASLIPRPHEAMWRQMVEGLEHHHHHH</string>
                </sequence>
            </protein_or_peptide>
        </macromolecule_list>
    </sample>
    <structure_determination_list>
        <structure_determination structure_determination_id="1">
            <method>singleParticle</method>
            <aggregation_state>particle</aggregation_state>
            <specimen_preparation_list>
                <single_particle_preparation preparation_id="1">
                    <buffer>
                        <ph>7.4</ph>
                        <details>25 mM Tris-HCl, 200 mM NaCl, 5 mM EDTA, pH 7.4</details>
                    </buffer>
                    <grid>
                        <model>Quantifoil R2/2</model>
                        <material>COPPER</material>
                        <mesh>400</mesh>
                        <support_film film_type_id="1">
                            <film_material>CARBON</film_material>
                            <film_topology>HOLEY</film_topology>
                        </support_film>
                        <pretreatment>
                            <type>GLOW DISCHARGE</type>
                            <atmosphere>AIR</atmosphere>
                        </pretreatment>
                    </grid>
                    <vitrification>
                        <cryogen_name>ETHANE</cryogen_name>
                        <chamber_humidity units="percentage">100</chamber_humidity>
                        <chamber_temperature units="K">22</chamber_temperature>
                        <details>blot for 12 s, 25 blot strength, before plunging. </details>
                    </vitrification>
                </single_particle_preparation>
            </specimen_preparation_list>
            <microscopy_list>
                <single_particle_microscopy microscopy_id="1">
                    <microscope>FEI TECNAI F20</microscope>
                    <illumination_mode>FLOOD BEAM</illumination_mode>
                    <imaging_mode>BRIGHT FIELD</imaging_mode>
                    <electron_source>FIELD EMISSION GUN</electron_source>
                    <acceleration_voltage units="kV">200</acceleration_voltage>
                    <nominal_cs units="mm">2.0</nominal_cs>
                    <nominal_defocus_min units="µm">-1.8</nominal_defocus_min>
                    <nominal_defocus_max units="µm">-3.3</nominal_defocus_max>
                    <nominal_magnification>62000.0</nominal_magnification>
                    <cooling_holder_cryogen>NITROGEN</cooling_holder_cryogen>
                    <alignment_procedure>
                        <basic/>
                    </alignment_procedure>
                    <image_recording_list>
                        <image_recording image_recording_id="1">
                            <film_or_detector_model>FEI FALCON II (4k x 4k)</film_or_detector_model>
                            <detector_mode>INTEGRATING</detector_mode>
                            <digitization_details>
                                <dimensions>
                                    <width units="pixel">4096</width>
                                    <height units="pixel">4096</height>
                                </dimensions>
                                <frames_per_image>1-7</frames_per_image>
                            </digitization_details>
                            <number_grids_imaged>1</number_grids_imaged>
                            <number_real_images>77</number_real_images>
                            <average_electron_dose_per_image units="e/Å^2">30.0</average_electron_dose_per_image>
                        </image_recording>
                    </image_recording_list>
                </single_particle_microscopy>
            </microscopy_list>
            <singleparticle_processing image_processing_id="1">
                <image_recording_id>1</image_recording_id>
                <particle_selection>
                    <number_selected>45328</number_selected>
                </particle_selection>
                <ctf_correction>
                    <software_list>
                        <software>
                            <name>Gctf</name>
                            <version>1.06</version>
                        </software>
                    </software_list>
                </ctf_correction>
                <startup_model type_of_model="NONE">
                    <details>The initial model was generated from the data themselves, with octahedral symmetry imposed.</details>
                </startup_model>
                <final_reconstruction>
                    <number_classes_used>1</number_classes_used>
                    <applied_symmetry>
                        <point_group>O</point_group>
                    </applied_symmetry>
                    <resolution units="Å" res_type="BY AUTHOR">8.8</resolution>
                    <resolution_method>FSC 0.143 CUT-OFF</resolution_method>
                    <software_list>
                        <software>
                            <name>RELION</name>
                            <version>3.0</version>
                        </software>
                    </software_list>
                    <number_images_used>2516</number_images_used>
                </final_reconstruction>
                <initial_angle_assignment>
                    <type>MAXIMUM LIKELIHOOD</type>
                    <software_list>
                        <software>
                            <name>RELION</name>
                            <version>3.0</version>
                        </software>
                    </software_list>
                </initial_angle_assignment>
                <final_angle_assignment>
                    <type>MAXIMUM LIKELIHOOD</type>
                    <software_list>
                        <software>
                            <name>RELION</name>
                            <version>3.0</version>
                        </software>
                    </software_list>
                </final_angle_assignment>
                <final_three_d_classification>
                    <number_classes>3</number_classes>
                    <average_number_members_per_class>1374</average_number_members_per_class>
                    <software_list>
                        <software>
                            <name>RELION</name>
                            <version>3.0</version>
                        </software>
                    </software_list>
                </final_three_d_classification>
            </singleparticle_processing>
        </structure_determination>
    </structure_determination_list>
    <map format="CCP4" size_kbytes="23329">
        <file>emd_10723.map.gz</file>
        <symmetry>
            <space_group>1</space_group>
        </symmetry>
        <data_type>IMAGE STORED AS FLOATING POINT NUMBER (4 BYTES)</data_type>
        <dimensions>
            <col>180</col>
            <row>180</row>
            <sec>180</sec>
        </dimensions>
        <origin>
            <col>0</col>
            <row>0</row>
            <sec>0</sec>
        </origin>
        <spacing>
            <x>180</x>
            <y>180</y>
            <z>180</z>
        </spacing>
        <cell>
            <a units="Å">324.0</a>
            <b units="Å">324.0</b>
            <c units="Å">324.0</c>
            <alpha units="deg">90.0</alpha>
            <beta units="deg">90.0</beta>
            <gamma units="deg">90.0</gamma>
        </cell>
        <axis_order>
            <fast>X</fast>
            <medium>Y</medium>
            <slow>Z</slow>
        </axis_order>
        <statistics>
            <minimum>-0.04927162</minimum>
            <maximum>0.158398</maximum>
            <average>0.00089419476</average>
            <std>0.01401826</std>
        </statistics>
        <pixel_spacing>
            <x units="Å">1.8</x>
            <y units="Å">1.8</y>
            <z units="Å">1.8</z>
        </pixel_spacing>
        <contour_list>
            <contour primary="true">
                <level>0.0857</level>
                <source>AUTHOR</source>
            </contour>
        </contour_list>
        <label>::::EMDATABANK.org::::EMD-10723::::</label>
        <annotation_details>OP map, postprocessed</annotation_details>
    </map>
    <interpretation>
        <modelling_list>
            <modelling>
                <initial_model>
                    <access_code>6FDB</access_code>
                </initial_model>
                <refinement_protocol>RIGID BODY FIT</refinement_protocol>
                <target_criteria>Correlation coefficient</target_criteria>
                <refinement_space>REAL</refinement_space>
            </modelling>
        </modelling_list>
        <segmentation_list>
            <segmentation>
                <file>emd_10723_msk_1.map</file>
            </segmentation>
        </segmentation_list>
        <half_map_list>
            <half_map format="CCP4" size_kbytes="23329">
                <file>emd_10723_half_map_2.map.gz</file>
                <symmetry>
                    <space_group>1</space_group>
                </symmetry>
                <data_type>IMAGE STORED AS FLOATING POINT NUMBER (4 BYTES)</data_type>
                <dimensions>
                    <col>180</col>
                    <row>180</row>
                    <sec>180</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>180</x>
                    <y>180</y>
                    <z>180</z>
                </spacing>
                <cell>
                    <a units="Å">324.0</a>
                    <b units="Å">324.0</b>
                    <c units="Å">324.0</c>
                    <alpha units="deg">90.0</alpha>
                    <beta units="deg">90.0</beta>
                    <gamma units="deg">90.0</gamma>
                </cell>
                <axis_order>
                    <fast>X</fast>
                    <medium>Y</medium>
                    <slow>Z</slow>
                </axis_order>
                <statistics>
                    <minimum>-0.034034055</minimum>
                    <maximum>0.11695133</maximum>
                    <average>0.00087966933</average>
                    <std>0.012132581</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">1.8</x>
                    <y units="Å">1.8</y>
                    <z units="Å">1.8</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-10723::::</label>
                <annotation_details>OP, half map 2</annotation_details>
            </half_map>
            <half_map format="CCP4" size_kbytes="23329">
                <file>emd_10723_half_map_1.map.gz</file>
                <symmetry>
                    <space_group>1</space_group>
                </symmetry>
                <data_type>IMAGE STORED AS FLOATING POINT NUMBER (4 BYTES)</data_type>
                <dimensions>
                    <col>180</col>
                    <row>180</row>
                    <sec>180</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>180</x>
                    <y>180</y>
                    <z>180</z>
                </spacing>
                <cell>
                    <a units="Å">324.0</a>
                    <b units="Å">324.0</b>
                    <c units="Å">324.0</c>
                    <alpha units="deg">90.0</alpha>
                    <beta units="deg">90.0</beta>
                    <gamma units="deg">90.0</gamma>
                </cell>
                <axis_order>
                    <fast>X</fast>
                    <medium>Y</medium>
                    <slow>Z</slow>
                </axis_order>
                <statistics>
                    <minimum>-0.037606202</minimum>
                    <maximum>0.114905246</maximum>
                    <average>0.0009087202</average>
                    <std>0.012161262</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">1.8</x>
                    <y units="Å">1.8</y>
                    <z units="Å">1.8</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-10723::::</label>
                <annotation_details>OP, half map 1</annotation_details>
            </half_map>
        </half_map_list>
    </interpretation>
</emd>
