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The following programs and pipelines are available:
- An automated Molecular Replacement (MR) pipeline - Balbes
integrates into one system all the components necessary for
solving a crystal structure by Molecular Replacement
- An automated Molecular Replacement (MR) pipeline - Given a
target sequence and experimental structure factors, it will search
for homologous structures, create a set of suitable search models
from the template structures, do molecular replacement, and test
the solutions with some rounds of restrained refinement.
- Space group and crystallographic origin validation
- Calculation and analysis of macromolecular surfaces and
- Automated ab initio search model generation for molecular
- Automated SHELXC/D/E structure solution pipeline for fast
routine experimental phasing. Accepts data in XDS, Scalepack, SHELX hkl or
mtz formats and outputs phases and a poly-Ala trace. If a protein sequence
is provided, BUCCANEER and REFMAC complete the structure.
- Automated structure solution pipeline for experimental phasing
using maximum likelihood methods.
- MoRDa is a pipeline for molecular replacement protein structure solution based on its
own domain database. Models relevant to the target sequence are further adjusted before
molecular replacement search.
- Sequence-independent molecular replacement, good for identifying if your
crystal contains a contaminant protein.
SIMBAD can also do full search of homologous structures in difficult-to-solve
novel target cases, but this functionality is not yet available through CCP4-Online.
For Balbes, MoRDa and MrBUMP output files can be sent to ARP/wARP or PDB_REDO for rebuilding
and re-refinement (option given before and after job run,
respectively). Login using your ARIA id to avoid further
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