Hi all,
The Protein Data Bank in Europe (PDBe; http://pdbe.org/) continues to improve
its services to the scientific community. As part of our recent website
update, we have reorganised and simplified the way information about NMR
entries is shown. We have also released Vivaldi (Visualisation and Validation
Display; http://pdbe.org/vivaldi), an interactive tool that allows you to
inspect available validation reports and check for restraint violations or RDC
fits. For an example, try http://pdbe.org/vivaldi/2keo
The pages describing the NMR resources at PDBe (http://pdbe.org/nmr) have been
revised and streamlined. They allow you to search the VASCO, OLDERADO, RECOORD
and logRECOORD databases (see below) and also provide information about
deposition of NMR structures and accompanying data, as well as some work
related to the CCPN framework. The NMR statistics page shows the current
status of NMR-related information in the PDB and at PDBe
(http://www.ebi.ac.uk/pdbe-apps/nmr/statistics).
On the PDBe atlas pages of a particular NMR entry (e.g., http://pdbe.org/2keo
- cytochrome-b5-like domain of the HERC2 E3 ligase - or try
http://pdbe.org/hasnmr for a randomly picked NMR entry), you can access
available experimental information by clicking on the "Experiment" link in the
navigation menu on the left of the page. Alternatively, whenever you see a
PDBprint (http://pdbe.org/pdbprints) for an NMR entry, you can click on the
"NMR" icon to get to the NMR experimental information page. Finally, if you
know the PDB code, you can go there directly (e.g.,
http://pdbe.org/2keo/experimental). When you click a "View" link in the table
on the experimental information page, it will redirect you to a predefined
Vivaldi view (e.g., restraints or validation reports).
The experimental information page allows you to navigate to the corresponding
Biological Magnetic Resonance Bank (BMRB) entry containing assigned chemical
shifts. (Note: experimentally determined chemical shifts are now mandatory
when depositing NMR structures). Sometimes, more than one BMRB entry relates
to the same PDB entry, for instance in the case of close homologues or
alternate protein constructs (>97% sequence identity). You can download
deposited restraints from the PDB archive or navigate to the remediated
restraints from the NMR Restraints Grid (NRG) at BMRB. For most NMR entries
there is an in-depth validation report from the NRG-CING database, hosted at
the Radboud University of Nijmegen.
VASCO - Validation of assigned chemical shifts through coordinates - is a
database of 2000+ validation reports, which can be downloaded as text files or
viewed interactively in Vivaldi. OLDERADO reports on domain composition,
clustering and representative models of a deposited ensemble are available for
most NMR entries that contain proteins. They can be viewed in Vivaldi or in a
tabular format. Two databases of recalculated ensembles are hosted by PDBe:
RECOORD, with 500+ entries, which compares four common structure-determination
protocols, and logRECOORD, with 300+ entries, which uses a "log-normal"
potential for interpreting NOE data.
Finally, you may be interested in some recent NMR-related papers co-authored
by current and former PDBe staff:
1. Lemak et al., "A novel strategy for NMR resonance assignment and protein
structure determination", Journal of Biomolecular NMR 49, 27-38, 2011
(http://dx.doi.org/10.1007/s10858-010-9458-0)
2. Bernard et al., "Bayesian estimation of NMR restraint potential and weight:
a validation on a representative set of protein structures", Proteins 79,
1525-1537, 2011 (http://dx.doi.org/10.1002/prot.22980)
3. Penkett et al., "Straightforward and complete deposition of NMR data to the
PDBe", Journal of Biomolecular NMR 48, 85-92, 2010
(http://dx.doi.org/10.1007/s10858-010-9439-3)
4. Fogh et al., "MEMOPS: data modelling and automatic code generation",
Journal of Integrative Bioinformatics 7, 123, 2010
(http://dx.doi.org/10.2390/biecoll-jib-2010-123)
5. Rieping & Vranken, "Validation of archived chemical shifts through atomic
coordinates", Proteins 78, 2482-2489, 2010
(http://dx.doi.org/10.1002/prot.22756)
We hope that expert and non-expert users alike will find the NMR resources at
PDBe useful. As always, we welcome constructive criticism, comments,
suggestions, bug reports, etc. through the feedback button at the top of any
PDBe web page.
--Gerard
---
Gerard J. Kleywegt, PDBe, EMBL-EBI, Hinxton, UK
ger...@ebi.ac.uk ..................... pdbe.org
Secretary: Pauline Haslam pdbe_ad...@ebi.ac.uk
