Difference between revisions of "2014 Tutorials"
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XFEL Detectors and ImageCIF. | XFEL Detectors and ImageCIF. | ||
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| − | + | [http://www.phenix-online.org/newsletter <i>Computational Crystallography Newsletter</i> <b>5</b>, 19-24]. | |
| − | <i>Computational Crystallography Newsletter</i> <b>5</b>, 19-24 | + | [http://cci.lbl.gov/publications/download/CCN_2014_p19.pdf Reprint] |
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The Mn<sub>4</sub>Ca photosynthetic water-oxidation catalyst studied by simultaneous X-ray spectroscopy | The Mn<sub>4</sub>Ca photosynthetic water-oxidation catalyst studied by simultaneous X-ray spectroscopy | ||
and crystallography using an X-ray free-electron laser. | and crystallography using an X-ray free-electron laser. | ||
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| − | + | [http://rstb.royalsocietypublishing.org/content/369/1647/20130324.full.pdf+html <i>Phil. Trans. R. Soc. B</i> <b>369</b>, 20130324]. | |
| − | <i>Phil. Trans. R. Soc. B</i> <b>369</b>, 20130324. | + | [http://dx.doi.org/10.1098/rstb.2013.0324 Reprint] |
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Methods development for diffraction and spectroscopic studies of metalloenzymes at X-ray free electron lasers. | Methods development for diffraction and spectroscopic studies of metalloenzymes at X-ray free electron lasers. | ||
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| − | + | [http://rstb.royalsocietypublishing.org/content/369/1647/20130590.full.pdf+html <i>Phil. Trans. R. Soc. B</i> <b>369</b>, 20130590]. | |
| − | <i>Phil. Trans. R. Soc. B</i> <b>369</b>, 20130590. | + | [http://dx.doi.org/10.1098/rstb.2013.0590" Reprint] |
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Revision as of 20:33, 20 August 2014
Welcome
Four example datasets from the LCLS are described here, with complete instructions for full data processing.
Getting Started
List of Examples
| Dataset | File Paths | Reference & purpose | CXIDB |
| L220 Lysozyme | /reg/d/psdm/cxi/cxi84914/xtc/e60
|
Boutet, 2012 (initial report) Hattne, 2014 (cctbx reprocessing) |
17 |
| Gd-Lysozyme | /reg/d/psdm/cxi/cxi84914/xtc/e239
|
Barends, 2013 (SAD anomalous phasing) | 22 |
| L498 Thermolysin | /reg/d/psdm/cxi/cxi84914/xtc/e157
|
Hattne, 2014 (cctbx processing & weak Zn anomalous signal) | 23 |
| LB67 Thermolysin | /reg/d/psdm/cxi/cxi84914/xtc/e350
|
unpublished (illustrate CSPAD hi/lo gain settings) |
References
- Hattne et al (2014): Accurate Macromolecular Structures Using Minimal Measurements from X-ray Free-electron Lasers. Nature Methods 11, 545-548. (Reprint)
- Brewster et al (2014): XFEL Detectors and ImageCIF. Computational Crystallography Newsletter 5, 19-24. Reprint
- Tran et al (2014): The Mn4Ca photosynthetic water-oxidation catalyst studied by simultaneous X-ray spectroscopy and crystallography using an X-ray free-electron laser. Phil. Trans. R. Soc. B 369, 20130324. Reprint
- Kern et al (2014): Methods development for diffraction and spectroscopic studies of metalloenzymes at X-ray free electron lasers. Phil. Trans. R. Soc. B 369, 20130590. " Reprint
- Parkhurst JM, Brewster AS, Fuentes-Montero L, Waterman DG, Hattne J, Ashton, AW, Echols N, Evans G, Sauter NK, Winter G (2014): dxtbx: the diffraction experiment toolbox. <a href="http://dx.doi.org/10.1107/S1600576714011996"> J. Appl. Cryst. 47, 1459-1465. <a href="http://cci.lbl.gov/publications/download/jo5001_reprint.pdf" target=reprints >(Reprint)</a>
- Kern J, Tran R, Alonso-Mori R, Koroidov S, Echols N, Hattne J, Ibrahim M, Gul S, Laksmono H, Sierra RG, Gildea RJ, Han G, Hellmich J, Lassalle-Kaiser B, Chatterjee R, Brewster AS, Stan CA, Glöckner C, Lampe A, DiFiore D, Milathianaki D, Fry AR, Seibert MM, Koglin JE , Gallo E, Uhlig J, Sokaras D, Weng T-C, Zwart PH, Skinner DE, Bogan MJ, Messerschmidt M, Glatzel P, Williams GJ, Boutet S, Adams PD, Zouni A, Messinger J, Sau ter NK, Bergmann U, Yano J, Yachandra VK (2014): Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy. <a href="http://dx.doi.org/10.1038/ncomms5371"> Nature Communications 5, 4371</a>. <a target=reprints >(Reprint)</a> <P>
- Sawaya MR, Cascio D, Gingery M, Rodriguez J, Goldschmidt L, Colletier J-P, Messerschmidt MM, Boutet S, Koglin JE, Williams GJ, Brewster AS, Nass K, Hattne J, Botha S, Doak RB, Shoeman RL, DePonte DP, Park H-W, Federici BA, Sauter NK, Schlichting I, Eisenberg DS (2014): Protein crystal structure obtained at 2.9 Å resolution from injecting bacterial cells into an X-ray free-electron laser beam. <a href="http://www.pnas.org/content/early/2014/08/14/1413456111"> Proc Natl Acad Sci USA, epub 18 Aug 2014</a>. <a target=reprints >(Reprint)</a>
- Waterman DG, Winter G, Parkhurst JM, Fuentes-Montero L, Hattne J, Brewster A, Sauter NK, Evans G (2013): The DIALS framework for integration software. <a href="http://www.ccp4.ac.uk/newsletters/newsletter49/content.html"> CCP4 Newsletter on Protein Crystallography 49, 16-19</a>. <a href="http://cci.lbl.gov/publications/download/DIALS.pdf" target=reprints >(Reprint)</a> <P>
- Kern et al (2013) Simultaneous Femtosecond X-ray Spectroscopy and Diffraction of Photosystem II at Room Temperature. Science 340, 491-495.
- Sauter NK, Hattne J, Grosse-Kunstleve RW, Echols N (2012) New Python-based methods for data processing. Acta Crystallographica Section D: Biological Crystallography D69, 1274-1282. Reprint
- Sierra et al (2012): Nanoflow electrospinning serial femtosecond crystallography. Acta Cryst. D68, 1584-1587. Reprint
- Kern et al (2012) Room temperature femtosecond X-ray diffraction of photosytem II microcrystals. Proc. Natl. Acad. Sci. USA 109, 9721-9726. Reprint
