N: No-Hydrogen atoms in this structure N: Number of moved primary input atoms: W: Low density (check!) of gcm-3 N: Number of Ignored Lines on INPUT. It s done when you see the bottom of the screen have something like following: 1Ģ Summary and Remarks : N = NOTE, W = WARNING, E = ERROR = N: No S.U.'s (esd) on observed/calculated parameters. A lot of numbers will come out on the screen at this time and it usually takes a few seconds but up to a couple of minutes.
(4) In Platon, click Data and select SQUEEZE, then wait until the program is done calculation. Click Files of type and select SHELX file (*.res), then find the target file f10.res by browsing the computer through the Look in window, then click open to select f10.res file. (3) In Platon, click File and select select Data File. (2) Find the Platon program on the computer, double click pwt.exe to open the Platon Taskbar and the following window will show up. At this point, the cell content should be in agreement with the structure without disordered solvent/counterion molecules. Their electron density will be squeezed by Platon. Perform the final refinement (XL) without any solvent residues or disordered counterions in the atom list. You MUST append SQUEEZE results to the cif. The void space and electron count must make chemical and physical sense. SQUEEZE in effect refines the data against the model. if solvent is disordered so badly that it cannot be modeled even with restraints. Tanski 2/12/06 1 Suppose your files are f10.* (0) SQUEEZE should only be used for good reason i.e. The D8 Venture is fully functional and ready for use.1 Quick Start Users Guide for Bruker SMART APEX II Diffractometer APENDIX IV INSTRUCTION FOR USING SQUEEZE J. The D8 Venture is supported by an award from the Vanderbilt University Trans-Institutional Programs. The facility is available for both macromolecular and small-molecule structure determination.
#Bruker apex 3 users manual software
Data collection and processing is managed using Bruker Proteum3 software for macromolecular crystals and with Bruker Apex3 software for small molecule crystals. Crystals are mainained at cryogenic temperatures with an Oxford Cryosystems Cryostream 800 cryostat.
A PHOTON II charge-integrating pixel array detector allows for low noise, shutterless data collection. Crystals mounted on the kappa-axis goniometer can be presented to the beam in any orientation to provide complete coverage of the reciprocal lattice. A HELIOS MX optic focuses the X-ray beam with multiple options to control beam divergence according to crystal size and unit cell parameters. The liquid gallium anode allows for extremely small electron spot sizes provided using a LaB6 cathode and an electronically controlled focusing coil. The system is equipped with an extreme brightness Excillum D2+ MetalJet X-ray source employing a liquid gallium alloy jet anode capable of accepting significantly higher power loads than conventional solid metal targets. The D8 Venture provides exceptional in-house X-ray diffraction capabilities to researchers at Vanderbilt University. Bruker D8 Venture System D8 Venture Equipment and Resources
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