Hi Tim,
you are correct as it is scattering by the nucleus. Support for ions means that users can use an “ion name”, e.g. Ca+2 for an atom and the appropriate scattering factors will be used. The neutron scattering table previously didn’t include the ionic names.
Cheers,
Paul
> On Nov 2, 2016, at 2:41 PM, Tim Gruene <[log in to unmask]> wrote:
>
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> Dear Paul,
>
> I am surprised by the mentioning of support for ions in the neutron scattering
> tables.
>
> Would you have a reference? I always though neutron scattering was independent
> of the electronic state of an atom.
>
> Best,
> Tim
>
> On Wednesday, November 02, 2016 12:04:55 PM Paul Adams wrote:
>> The Phenix developers are pleased to announce that version 1.11.1 of Phenix
>> is now available (build 1.11.1-2575). Binary installers for Linux, Mac OSX,
>> and Windows platforms are available at the download site:
>>
>> http://phenix-online.org/download/
>>
>> Highlights for this version:
>>
>> New tools for omit maps without bulk solvent in omitted region, automated
>> sharpening of cryo-EM and crystallographic maps, and segmentation of maps.
>> Improved NCS search. New automated model-building tools for low-resolution
>> maps - especially cryo-EM, tools for matching chains (both residues and
>> direction), multiple improvements to phenix.real_space_refine and addition
>> of new GUI. Improved model geometry restraints, many improvements to
>> Phaser, improved validation incorporating new MolProbity features,
>> simplified Rosetta installation, improved support for Amber, updated
>> dependencies, Unicode support in GUI, new unified interface for atom
>> selections.
>>
>> - General
>> - Improved geometry restraints:
>> - Conformation-Dependent Library for omega added (omega_cdl=True)
>> - Installation
>> - Rosetta installation centralised for phenix.rosetta_refine,
>> phenix.mr_rosetta and ERRASER
>> - Improved NCS search procedure with simplified parameters. Provides
>> status of user-supplied NCS groups during validation
>> (refused/modified/ok) - Updated dependencies
>> - biopython 1.64 -> 1.66
>> - sphinx 1.2.2 -> 1.4.4
>> - ipython 2.1.0 -> 3.2.1
>> - pip 6.0.7 -> 8.0.2
>> - Neutron scattering tables: support ions
>>
>> - Amber refinement
>> - Alpha release dev-2203
>>
>> - GUI
>> - New interfaces
>> - phenix.map_comparison
>> - phenix.polder
>> - phenix.structure_search
>> - phenix.real_space_refine
>> - New selection editor
>> - Unified interface for selecting atoms
>> - Secondary structure annotations
>> - NCS groups
>> - TLS groups
>> - Refinement strategy options
>> - Unicode support
>> - Non-ASCII characters are supported for most fields (e.g. file paths
>> and job titles)
>> - Using non-ASCII characters in projects/jobs will prevent earlier
>> versions that do not have Unicode support from opening the project list
>> correctly - Migrated validation after phenix.refine to use regular
>> MolProbity for consistency (older versions of Phenix will not open new
>> jobs)
>> - phenix.real_space_correlation can now accept map files
>> - phenix.molprobity can now accept map files
>> - Updated dependencies for Linux
>> - libpng 1.2.52 -> 1.5.26
>> - freetype 2.4.2 -> 2.6.3
>> - gettext 0.18.2 -> 0.19.7
>> - glib 2.12.11 -> 2.46.2
>> - expat 1.95.8 -> 2.1.0
>> - fontconfig 2.3.95 -> 2.11.1
>> - render 0.8 -> 0.11.1
>> - xrender 0.8.3 -> 0.9.7
>> - xft 2.1.2 -> 2.3.2
>> - pixman 0.19.2 -> 0.34.0
>> - cairo 1.8.10 -> 1.14.4
>> - pango 1.16.1 -> 1.38.1
>> - atk 1.9.1 -> 2.18.0
>> - libtiff 3.6.1 -> 4.0.6
>> - gtk+ 2.10.11 -> 2.24.29
>> - matplotlib 1.3.1 -> 1.5.1
>>
>> - Maps
>> - phenix.polder calculates omit maps which exclude the bulk solvent around
>> the omitted region. This way, weak densities possibly obscured by bulk
>> solvent may become visible.
>> - phenix.model_map: Given PDB file calculate model map and output as CCP4
>> formatted binary map file.
>> - phenix.mask: Given PDB file calculate bulk-solvent mask and output as
>> CCP4 formatted binary map file.
>> - phenix.auto_sharpen: Optimizes resolution dependence of a map to improve
>> clarity
>> - phenix.segment_and_split_map: Carries out segmentation of a map
>>
>> - Model-building
>> - phenix.map_to_model builds models in low-resolution maps
>> - builds any combination of RNA/DNA/protein
>> - if NCS present, builds the asymmetric unit of NCS and expands
>> to the entire map
>> - phenix.segment_and_split_map breaks up a map into the asymmetric
>> unit of NCS and further subdivides that into contiguous regions
>> of density
>> - phenix.chain_comparison compares CA or P atoms of two models and
>> identifies how many residues match and how many are in the same
>> direction
>>
>> - phenix.real_space_refine:
>> - Support output of refined model in mmCIF format
>> - ADP refinement runs by default at the last macro-cycle. Several CPUs can
>> be used to speed up refinement: use nproc=NUMBER_OF_CPUs parameter for
>> this.
>>
>> - phenix.model_idealization: tool to idealize model geometry while staying
>> as close as possible to the starting model. Currently proteins only.
>> Idealize covalent geometry and secondary structure, as well as eliminate
>> rotamer and Ramachandran plot outliers, C-beta deviations.
>>
>> - phenix.geometry_minimization
>> - ability to use reference torsion restraints
>> - ability to use NCS constraints
>>
>> - phenix.phaser
>> - SOLUTION HISTORY tracks solution through positions in RF/TF/PAK/RNP
>> peak lists - selection by CHAIN and MODEL for PDB coordinate entry
>> - automatic search number for single search ensemble
>> - packing 'trace' molecule can be entered independently of coordinates
>> and map - read TNCS/anisotropy binary files to avoid refinement, when
>> running through scripts - write tNCS and anisotropy parameters to binary
>> files (non-python interface) - default reading of I (or failing that, F)
>> from mtz file (LABIN optional) - trace for ensembles from maps = hexgrid of
>> 1000+/-100 points
>> - trace for ensembles from coordinates above 1000 Calpha = hexgrid of
>> 1000+/-100 points - trace for ensembles from coordinates twixt 1000 atoms
>> and 1000 Calpha = Calpha atoms - trace for ensembles from coordinates under
>> 1000 atoms = all atoms - packing by pairwise percent only, other packing
>> modes obsoleted - packing test during FTF run by default with 50% pairwise
>> packing cutoff - automatic tNCS NMOL determination in presence of
>> commensurate modulation - added MODE GIMBLE, which splits ensembles by
>> chain for rigid body refinement - support for unicode
>> - solution coordinates placed nearest to input coordinates if possible
>>
>> - phenix.reduce
>> - Updated reduce_wwPDB_het_dict as of Aug 12, 2016
>> - New script for updating het dict
>> - Reduce no longer rotates methionine methyls by default. -DOROTMET flag
>> reinstates old behavior
>>
>> - phenix.ramalyze
>> - Improved handling of residue connectivity
>> - Summary statistics provided for altloc A specifically where multiple
>> altlocs present
>>
>> For a full list of changes see:
>>
>> http://www.phenix-online.org/documentation/CHANGES
>>
>> Please note that this publication should be used to cite use of Phenix:
>>
>> PHENIX: a comprehensive Python-based system for macromolecular structure
>> solution. P. D. Adams, P. V. Afonine, G. Bunkóczi, V. B. Chen, I. W. Davis,
>> N. Echols, J. J. Headd, L.-W. Hung, G. J. Kapral, R. W. Grosse-Kunstleve,
>> A. J. McCoy, N. W. Moriarty, R. Oeffner, R. J. Read, D. C. Richardson, J.
>> S. Richardson, T. C. Terwilliger and P. H. Zwart. Acta Cryst. D66, 213-221
>> (2010).
>>
>> Full documentation is available here:
>>
>> http://www.phenix-online.org/documentation/
>>
>> There is a Phenix bulletin board:
>>
>> http://www.phenix-online.org/mailman/listinfo/phenixbb/
>>
>> Please consult the installer README file or online documentation for
>> installation instructions.
>>
>> Direct questions and problem reports to the bulletin board or:
>>
>> [log in to unmask] and [log in to unmask]
>>
>> Commercial users interested in obtaining access to Phenix should visit the
>> Phenix website for information about the Phenix Industrial Consortium.
>>
>> The development of Phenix is principally funded by the National Institute of
>> General Medical Sciences (NIH) under grant P01-GM063210. We also
>> acknowledge the generous support of the members of the Phenix Industrial
>> Consortium.
> - --
> - --
> Paul Scherrer Institut
> Tim Gruene
> - - persoenlich -
> OFLC/102
> CH-5232 Villigen PSI
> phone: +41 (0)56 310 5297
>
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--
Paul Adams
Division Director, Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley Lab
Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab
Adjunct Professor, Department of Bioengineering, U.C. Berkeley
Vice President for Technology, the Joint BioEnergy Institute
Laboratory Research Manager, ENIGMA Science Focus Area
Building 33, Room 347
Building 80, Room 247
Building 978, Room 4126
Tel: 1-510-486-4225, Fax: 1-510-486-5909
http://cci.lbl.gov/paul
Lawrence Berkeley Laboratory
1 Cyclotron Road
BLDG 33R0345
Berkeley, CA 94720, USA.
Executive Assistant: Louise Benvenue [ [log in to unmask] ][ 1-510-495-2506 ]
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