<?xml version="1.0" encoding="UTF-8"?>
<emd xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="https://ftp.ebi.ac.uk/pub/databases/em_ebi/emdb_related/emdb-schemas/emdb_schemas/v3/v3_0_9_3/emdb.xsd" version="3.0.9.3" emdb_id="EMD-10576">
    <admin>
        <current_status>
            <date>2024-05-22</date>
            <code>REL</code>
            <processing_site>PDBe</processing_site>
        </current_status>
        <sites>
            <deposition>PDBe</deposition>
            <last_processing>PDBe</last_processing>
        </sites>
        <key_dates>
            <deposition>2019-12-27</deposition>
            <header_release>2020-01-15</header_release>
            <map_release>2020-01-15</map_release>
            <update>2024-05-22</update>
        </key_dates>
        <title>PKM2 in complex with L-threonine</title>
        <authors_list>
            <author>Saur M</author>
            <author>Hartshorn MJ</author>
        </authors_list>
        <keywords>PKM2, FBDD, L-threonine, CYTOSOLIC PROTEIN</keywords>
    </admin>
    <crossreferences>
        <citation_list>
            <primary_citation>
                <journal_citation published="true">
                    <author order="1">Saur M</author>
                    <author order="2">Hartshorn MJ</author>
                    <author order="3">Dong J</author>
                    <author order="4">Reeks J</author>
                    <author order="5">Bunkoczi G</author>
                    <author order="6">Jhoti H</author>
                    <author order="7">Williams PA</author>
                    <title>Fragment-based drug discovery using cryo-EM.</title>
                    <journal_abbreviation>Drug Discov Today</journal_abbreviation>
                    <country>UK</country>
                    <volume>25</volume>
                    <first_page>485</first_page>
                    <last_page>490</last_page>
                    <year>2020</year>
                    <external_references type="PUBMED">31877353</external_references>
                    <external_references type="DOI">doi:10.1016/j.drudis.2019.12.006</external_references>
                    <external_references type="ISSN">1878-5832</external_references>
                </journal_citation>
            </primary_citation>
        </citation_list>
        <emdb_list>
            <emdb_reference>
                <emdb_id>EMD-10575</emdb_id>
                <relationship>
                    <other>other EM volume</other>
                </relationship>
                <details>PKM2 in complex with Compound 5</details>
            </emdb_reference>
        </emdb_list>
        <pdb_list>
            <pdb_reference>
                <pdb_id>6tth</pdb_id>
                <relationship>
                    <in_frame>FULLOVERLAP</in_frame>
                </relationship>
            </pdb_reference>
        </pdb_list>
    </crossreferences>
    <sample>
        <name>Pyruvate Kinase M2</name>
        <supramolecule_list>
            <complex_supramolecule supramolecule_id="1">
                <name>Pyruvate Kinase M2</name>
                <parent>0</parent>
                <macromolecule_list>
                    <macromolecule>
                        <macromolecule_id>1</macromolecule_id>
                    </macromolecule>
                </macromolecule_list>
                <natural_source database="NCBI">
                    <organism ncbi="9606">Homo sapiens</organism>
                </natural_source>
                <molecular_weight>
                    <theoretical units="MDa">0.24</theoretical>
                </molecular_weight>
            </complex_supramolecule>
        </supramolecule_list>
        <macromolecule_list>
            <protein_or_peptide macromolecule_id="1">
                <name>Pyruvate kinase PKM</name>
                <natural_source database="NCBI">
                    <organism ncbi="9606">Homo sapiens</organism>
                </natural_source>
                <molecular_weight>
                    <theoretical units="MDa">0.059831819999999994</theoretical>
                </molecular_weight>
                <number_of_copies>4</number_of_copies>
                <recombinant_expression database="NCBI">
                    <recombinant_organism ncbi="562">Escherichia coli</recombinant_organism>
                </recombinant_expression>
                <enantiomer>LEVO</enantiomer>
                <sequence>
                    <string>MGSSHHHHHHSSGLVPRGSKPHSEAGTAFIQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKE
MIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKIT
LDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSE
KDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPA
EKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAR
EAEAAIYHLQLFEELRRLAPITSDPTEATAVGAVEASFKCCSGAIIVLTKSGRSAHQVARYRPRAPIIAVTRNPQTARQA
HLYRGIFPVLCKDPVQEAWAEDVDLRVNFAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP</string>
                    <external_references type="UNIPROTKB">P14618</external_references>
                </sequence>
                <ec_number>2.7.1.40</ec_number>
            </protein_or_peptide>
            <ligand macromolecule_id="2">
                <name>1,6-di-O-phosphono-beta-D-fructofuranose</name>
                <molecular_weight>
                    <theoretical units="MDa">0.00034011599999999995</theoretical>
                </molecular_weight>
                <number_of_copies>4</number_of_copies>
                <formula>FBP</formula>
            </ligand>
            <ligand macromolecule_id="3">
                <name>THREONINE</name>
                <molecular_weight>
                    <theoretical units="MDa">0.000119119</theoretical>
                </molecular_weight>
                <number_of_copies>4</number_of_copies>
                <formula>THR</formula>
            </ligand>
            <ligand macromolecule_id="4">
                <name>water</name>
                <molecular_weight>
                    <theoretical units="MDa">1.8015e-05</theoretical>
                </molecular_weight>
                <number_of_copies>192</number_of_copies>
                <formula>HOH</formula>
            </ligand>
        </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">
                    <concentration units="mg/mL">0.16</concentration>
                    <buffer>
                        <ph>8.199999999999999</ph>
                    </buffer>
                    <grid>
                        <model>Quantifoil R1.2/1.3</model>
                        <material>COPPER</material>
                        <mesh>300</mesh>
                        <support_film film_type_id="1">
                            <film_material>GRAPHENE OXIDE</film_material>
                            <film_topology>CONTINUOUS</film_topology>
                        </support_film>
                    </grid>
                    <vitrification>
                        <cryogen_name>ETHANE</cryogen_name>
                        <chamber_humidity units="percentage">100</chamber_humidity>
                        <chamber_temperature units="K">277</chamber_temperature>
                        <instrument>FEI VITROBOT MARK IV</instrument>
                    </vitrification>
                </single_particle_preparation>
            </specimen_preparation_list>
            <microscopy_list>
                <single_particle_microscopy microscopy_id="1">
                    <microscope>TFS KRIOS</microscope>
                    <illumination_mode>FLOOD BEAM</illumination_mode>
                    <imaging_mode>BRIGHT FIELD</imaging_mode>
                    <electron_source>FIELD EMISSION GUN</electron_source>
                    <acceleration_voltage units="kV">300</acceleration_voltage>
                    <image_recording_list>
                        <image_recording image_recording_id="1">
                            <film_or_detector_model>FEI FALCON III (4k x 4k)</film_or_detector_model>
                            <detector_mode>COUNTING</detector_mode>
                            <number_grids_imaged>1</number_grids_imaged>
                            <number_real_images>476</number_real_images>
                            <average_exposure_time units="s">59.98</average_exposure_time>
                            <average_electron_dose_per_image units="e/Å^2">66.8</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>190577</number_selected>
                </particle_selection>
                <startup_model type_of_model="OTHER">
                    <details>in-house X-ray structure</details>
                </startup_model>
                <final_reconstruction>
                    <applied_symmetry>
                        <point_group>D2</point_group>
                    </applied_symmetry>
                    <resolution units="Å" res_type="BY AUTHOR">2.6</resolution>
                    <resolution_method>FSC 0.143 CUT-OFF</resolution_method>
                    <software_list>
                        <software>
                            <name>RELION</name>
                            <version>3.04</version>
                        </software>
                    </software_list>
                    <number_images_used>99837</number_images_used>
                </final_reconstruction>
                <initial_angle_assignment>
                    <type>MAXIMUM LIKELIHOOD</type>
                </initial_angle_assignment>
                <final_angle_assignment>
                    <type>MAXIMUM LIKELIHOOD</type>
                </final_angle_assignment>
            </singleparticle_processing>
        </structure_determination>
    </structure_determination_list>
    <map format="CCP4" size_kbytes="39177">
        <file>emd_10576.map.gz</file>
        <symmetry>
            <space_group>1</space_group>
        </symmetry>
        <data_type>IMAGE STORED AS FLOATING POINT NUMBER (4 BYTES)</data_type>
        <dimensions>
            <col>171</col>
            <row>222</row>
            <sec>258</sec>
        </dimensions>
        <origin>
            <col>0</col>
            <row>0</row>
            <sec>0</sec>
        </origin>
        <spacing>
            <x>171</x>
            <y>222</y>
            <z>258</z>
        </spacing>
        <cell>
            <a units="Å">85.5</a>
            <b units="Å">111.0</b>
            <c units="Å">129.0</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>-0.20393747</minimum>
            <maximum>0.40100566</maximum>
            <average>0.003720325</average>
            <std>0.027403597</std>
        </statistics>
        <pixel_spacing>
            <x units="Å">0.5</x>
            <y units="Å">0.5</y>
            <z units="Å">0.5</z>
        </pixel_spacing>
        <contour_list>
            <contour primary="true">
                <level>0.06</level>
                <source>AUTHOR</source>
            </contour>
        </contour_list>
        <label>::::EMDATABANK.org::::EMD-10576::::</label>
        <annotation_details>None</annotation_details>
    </map>
    <interpretation>
        <additional_map_list>
            <additional_map format="CCP4" size_kbytes="183531">
                <file>emd_10576_additional_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>358</col>
                    <row>358</row>
                    <sec>358</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>358</x>
                    <y>358</y>
                    <z>358</z>
                </spacing>
                <cell>
                    <a units="Å">356.32098</a>
                    <b units="Å">356.32098</b>
                    <c units="Å">356.32098</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>-0.16106024</minimum>
                    <maximum>0.29889014</maximum>
                    <average>-0.0000024363856</average>
                    <std>0.006778423</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">0.99531</x>
                    <y units="Å">0.99531</y>
                    <z units="Å">0.99531</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-10576::::</label>
                <annotation_details>Relion post-process unmasked map from halfmaps which have not been resampled after auto-refine.</annotation_details>
            </additional_map>
            <additional_map format="CCP4" size_kbytes="183531">
                <file>emd_10576_additional_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>86</col>
                    <row>112</row>
                    <sec>130</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>86</x>
                    <y>112</y>
                    <z>130</z>
                </spacing>
                <cell>
                    <a units="Å">85.596664</a>
                    <b units="Å">111.474724</b>
                    <c units="Å">129.3903</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>-0.16106024</minimum>
                    <maximum>0.29889014</maximum>
                    <average>0.0036978228</average>
                    <std>0.02456755</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">0.99531</x>
                    <y units="Å">0.99531</y>
                    <z units="Å">0.99531</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-10576::::</label>
                <annotation_details>None</annotation_details>
            </additional_map>
        </additional_map_list>
        <half_map_list>
            <half_map format="CCP4" size_kbytes="183531">
                <file>emd_10576_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>358</col>
                    <row>358</row>
                    <sec>358</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>358</x>
                    <y>358</y>
                    <z>358</z>
                </spacing>
                <cell>
                    <a units="Å">356.32098</a>
                    <b units="Å">356.32098</b>
                    <c units="Å">356.32098</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>-0.05120274</minimum>
                    <maximum>0.12864439</maximum>
                    <average>-0.0000023370758</average>
                    <std>0.003281319</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">0.99531</x>
                    <y units="Å">0.99531</y>
                    <z units="Å">0.99531</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-10576::::</label>
                <annotation_details>Relion auto-refine halfmap 2</annotation_details>
            </half_map>
            <half_map format="CCP4" size_kbytes="183531">
                <file>emd_10576_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>358</col>
                    <row>358</row>
                    <sec>358</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>358</x>
                    <y>358</y>
                    <z>358</z>
                </spacing>
                <cell>
                    <a units="Å">356.32098</a>
                    <b units="Å">356.32098</b>
                    <c units="Å">356.32098</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>-0.050882563</minimum>
                    <maximum>0.14051148</maximum>
                    <average>-0.0000025356953</average>
                    <std>0.0032726792</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">0.99531</x>
                    <y units="Å">0.99531</y>
                    <z units="Å">0.99531</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-10576::::</label>
                <annotation_details>Relion auto-refine halfmap 1</annotation_details>
            </half_map>
        </half_map_list>
    </interpretation>
</emd>
