Organisers: Eleanor Dodson (York) and Jim Naismith
(St. Andrews)
Background
Working Group 1 decided that CCP4 should try to promote
best practice amongst young crystallographers. The rationale being
that the development in software has been so rapid that most labs
do not have in-house expertise in all the major programs. It was
thought that refinement techniques would be a useful starting
point for such a course. Eleanor and Jim agreed to organise such
a course in York.
Format of the course
We decided to split the course into tutorials and
lectures. Initially we planned to accept only 20 students but
we ended with 27 actually doing the tutorials. This is roughly
one person per UK crystallography laboratory. The lectures were
open to all and advertised via the CCP4 Bulletin Board. We actually
rejected over 30 applicants. Amongst those were several from the
USA. (Eleanor and Jim hereby volunteer to organise a repeat meeting
in Florida preferably in February!) The timetable that was actually
followed can be seen by clicking here.
Some lecturers have already supplied Web formatted notes, others
have promised and Jim is typing up his notes of the others. A
full set of notes is planned to be available on the Web soon (see the program for details)
and certainly by the end of November. An announcement will be
made on the CCP4 Bulletin Board
Highlights of the course
The lecturers were all superb. David Watkin started
the students off with an insight into what refinement actually
means and what we actually do. Eleanor reminded us how to collect
data. The importance of getting our structures right was underlined
with a superb talk by Guy Dodson, who spoke about the buckling
of the heme ring in hemoglobin and its biological implications.
It would be fair to say Dale Tronrud stole the workshop, he combined
powerful insight with a sense of humour. He got down in the F's
and xyz's with the students and all professed to expert TNT users
by the end. Paul Adams gave us a preview of CNS and gave a good
explanation of torsional dynamics, again Paul helped the students
run their scripts and iron out problems. Randy Read and Raj Pannu
discussed maximum likelihood and its implementation in many software
packages. Randy showed convincing evidence of the power of this
technique. Both Raj and Randy helped out the CNS strugglers. Garib
Murshadov told us how to run REFMAC and advertised improvements
to come. Both he and Eleanor spent an afternoon and evening getting
students using REFMAC like experts. Ian Tickle's presentation
on RESTRAIN exposed the students to the concepts of TLS which
is currently only implemented in RESTRAIN, Ian also helped students
run these jobs. Isabel Unson gave a very good overview of SHELXPRO
and got those with high resolution data started on this software.
The theme of accuracy, precision and validation lead by Durward
Cruikshank, Tom Oldfield and David Moss stimulated some of the
most thought provoking discussion with Eleanor Dodson, Isabel
Unson, Dale Tronrud, Jim Naismith, Ian Tickle and Randy Read all
contributing to the argument. Tom Oldfield and Kevin Cowtan spoke
about maps and their ideas and hints were of use to everyone,
Zbigniew Dauter told us how to put in waters quickly and accurately.
Kim Hendrick from EBI emphasised that if our results are to mean
anything they have to be accessible to biologists. He talked about
the new developments at EBI. Jim Naismith tried to explain the
idiosyncrasies of the PDB, initiated the students into the mmCIF
society and preached submission. Alexei Vegan and Richard Greaves
wound up the meeting by outlining how to build dictionaries for
those new ligands. Eleanor and Guy hosted a party on Friday evening/
Saturday morning where the students handed out presents to thank
the speakers and organisers. Thoroughly the worse for wear we
all departed Saturday morning.
Problems of the course
The principal complaint of the students that 27 was
too many for the tutorials. This is probably true but choosing
between people from different Universities was invidious and some
people made late but compelling cases for inclusion. In the end
we felt it better to have 27 people 80% satisfied rather than
20 people 90% satisfied.
Acknowledgements
Jim and Eleanor are enormously grateful to all those who spoke and demonstrated, without them there would have been no course. The staff at York were very helpful and made sure things went smoother than they should have done. The students were fantastic and did not complain when the organisation went off the rails. No UK student/post-doc had to pay a penny to come thanks to CCP4.