Journal:Acta Cryst D:S2059798320014540
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| - | - | + | <StructureSection load='' size='450' side='right' scene='86/868205/Cv/1' caption=''> |
| + | ===Statistically correcting dynamical electron scattering improves refinement of protein nanocrystals, including charge refinement of coordinated metals=== | ||
| + | <big>Thorsten B. Blum, Dominique Housset, Max T.B. Clabbers, Eric van Genderen, Maria Bacia-Verloop, Ulrich Zander, Andrew A. McCarthy, Guy Schoehn, Wai Li Ling, Jan Pieter Abrahams</big> <ref>doi: 10.1107/S2059798320014540</ref> | ||
| + | <hr/> | ||
| + | <b>Molecular Tour</b><br> | ||
| + | Electron crystallography employs standard transmission electron microscopes as opposed to large-scale facilities for X-ray or neutron. It is also more sensitive to atomic charges, which are important for understanding enzyme catalysis and other protein functions. Besides, only nanosized crystals are required. Nevertheless, the strong interaction with matter means that electron multiple scattering is non-negligible, which complicates structure determination. | ||
| + | Taking into consideration the effect of multiple scattering, we correct the diffraction intensities using a likelihood-based algorithm. As shown in the figures (Figure 2 and Figure 4 in the manuscript), this method has improved the resulting structure and has permitted us to estimate the charge of the Zn ion in the thermolysin and insulin crystals. | ||
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| + | The atomic model of insulin at one of the Zn ion sites for different assigned Zn charge states: | ||
| + | *<scene name='86/868205/Cv1/18'>Insulin nocharge uncorrected</scene>. | ||
| + | *<scene name='86/868205/Cv1/17'>Insulin nocharge corrected</scene>. | ||
| + | *<scene name='86/868205/Cv1/16'>Insulin charge corrected</scene>. | ||
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| + | The atomic model of thermolysin showing the active site with the Zn ion: | ||
| + | *<scene name='86/868205/Cv/6'>Thermolysin nocharge uncorrected</scene>. | ||
| + | *<scene name='86/868205/Cv1/22'>Thermolysin nocharge corrected</scene>. | ||
| + | |||
| + | The atomic model of Thaumatin with Cl ion: | ||
| + | *<scene name='86/868205/Cv1/23'>Thaumatin nocharge uncorrected</scene>. | ||
| + | *<scene name='86/868205/Cv1/24'>Thaumatin nocharge corrected</scene>. | ||
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| + | '''PDB references:''' insulin, electron diffraction data, [[6zhb]]; X-ray diffraction data, [[6zi8]]; thermolysin, electron diffraction data, [[6zhj]]; thaumatin, electron diffraction data, [[6zhn]]. | ||
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| + | <b>References</b><br> | ||
| + | <references/> | ||
| + | </StructureSection> | ||
| + | __NOEDITSECTION__ | ||
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