Exorga, Inc. - Consultants in Chemistry, Molecular
Modeling, and the Environment
MOLECULAR MODELING and MOLECULAR
GRAPHICS.
The new version of StruMM3D, once known as STR3DI32, is 6.2.0.8
A chelated calcium ion, in the x-ray coordinate
data, of JESXIO, flawed by coordinate data errors.
Find out about StruMM3D's molecular models, how you can generate them, and how you can use them in your daily tasks, presentations, reports and publications.
Can
You Spot The Coordinate Data Errors?
Each week we
shall run a small competition in which we ask readers, and users or molecular modeling
software, to acquire and examine the coordinate data for selected molecules
from the web-based iUCr
Structure Reports, or using files that can be downloaded, below.
If the file
is at the iUCR site, then simply go to the iUCr Structure Reports
site, click on “search”, and put in the structure code given below. Once the hit is displayed, download the
cif file, and examine the structure using your current molecular modeling
software. Each structure will have
one, or more, coordinate data errors.
If
you do manage to spot the atomic coordinate data errors in the selected
structure, write to us and let
us know
1. What the errors related to, in terms of
structure.
2. How long it took for you to
find the error(s).
3. How difficult it was to
complete the entire exercise, from downloading the data to finding the
structure flaws.
We’ll
publish hints as to where the flaws lie.
Examine
These Flawed Structures (these are downloadable .PDB files and/or .XXS files
for StruMM3D)
StruMM3D
users that have associated the .XXS file type with Str3DI32 can just click on
the .XXS file to display the structure.
StruMM3D users that have FileConv can click on either file to display
the structure. Users of other
molecular modelers must convert the .PDB file to their native format, if
necessary.
CLUE
- Measure the lengths of the C-O bonds!