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{\normalsize\bf MINUTES OF THE WORKING GROUP 2 MEETING OF CCP4}   \\
{\normalsize\bf HELD AT THE YORK UNIVERSITY ON 6th OF MAY 1992}
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\it{Present:}                   &                       \\
                                &                       \\
David Rice (Chairman)           & Sheffield University  \\
Eleanor Dodson                  & York University       \\
Cameron Dunn                    & Bristol University    \\
Phil Evans                      & MRC, Cambridge        \\
Sheila Gover                    & Oxford University     \\
Neil Isaacs                     & Glasgow University    \\
David Love                      & Daresbury Laboratory  \\
Jim Raftery                     & Manchester University \\
Lindsay Sawyer                  & Edinburgh University  \\
Ian Tickle                      & Birkbeck College      \\
David Waller                    & Leeds University      \\
Wojciech Wolf (Secretary)       & Daresbury Laboratory  \\

\end{tabular}

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{\it Apologise from Kim Henrick and Peter Brick}
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1. {\it Minutes of the previous meeting}

Minutes of the meeting held on 26th of February 1991 were agreed
\footnote{The name of the image plate processing package of
Zbyszek Otwinowski DENZO was misspelt incorrectly as DEMZO in
the minutes. }.

2. {\it New programmer to the CCP4}

The Chairmen welcomed to the meeting Dr. David Love. David was
recently appointed as a programmer to the CCP4.
David briefly described his previous activities.
Recently, before moving to the new position he worked
as a system programmer at the Nuclear Structure Facility at Daresbury
Laboratory 

3. {\it Matters Arising}

David Rice welcomed Lindsay Sawyer and Neil Isaacs to the
meeting. They agreed to take responsibility for the
organisation of the 1993 Study Weekend. However, before the 
discussion moved towards the Study Weekend organisation,
there was somehow chaotic discussion on the new release
of the CCP4. Lindsay Sawyer indicated that his group has
serious difficulties with running some of the converted
to MTZ format CCP4 programs. He asked for more example
files showing how to run particular programs. Eleanor 
replied that the example file should indicate the useful
application of the programs and this is not always easy
to present in a simply way. Most of the main programs
can be used in several ways. Phil suggested that it would be the best
to supply programs with one simply and one more elaborate example.
Also it would be useful to include files executing a stream
of several programs. The latter is the way in which most of
the people use the CCP4 programs. Neil insisted that
example should be as simple as possibly. Wojciech asked
for more test data sets. In particular a data set of relatively
small proteins with good anomalous derivative data would
be very useful.
Neil pointed out that there are severe problems with
compiling new CCP4 programs on the IBM RISC machine. He said
that in the past, Francesca Young made most of the old LCF CCP4 programs
running on this machine. However, with the advent of the new CCP4 version
problems appeared again. Eleanor indicated that in the past there were
severe problems with compilation of C library, in particular on the 
machines which do not have ANSI C compiler, like VAX VMS.
There was also some discussion on a future programs
for the CCP4. Eleanor briefly described the SQUASH which was developed
by Peter Main in York. This is a program for the phase improvement,
using several different approaches: solvent flattening, symmetry averaging 
and histogram matching combined with Sayre equation. Eleanor
recently converted it to accept the MTZ type input files.
Phil addressed the question what is the best way of scaling
native data from several different crystals and when data
of the same protein but collected from different crystals (and
possibly on different machines) can be regarded as identical.
He indicated the need of the new program which could
deal with such cases. He also asked for the information on
the new scaling program written by Wolfgang Kabsch.

4. {\it Study Weekend}

Lindsay presented program for the Study Weekend he prepared together
with Neil. In this program the data collection
techniques were mostly described
accordingly to the instruments supplied by different manufacturers.
Phil indicated that the subject has been treated in too
wide manner. Experience from the workshop he organised
in Cambridge indicates that within the time available, the
subject should be restricted mostly to the data collection techniques.
He also pointed out that almost all area detectors
use the same or very similar
methodology. What should be discussed is
general methodology rather than particular instrument applications.
The general topics should be concentrated around,
planing the experiment and data collection strategy,
determination of the orientation matrix, theory
and practice of the two and three
dimensional integration, and data reduction.
At the end there should be a lecture comparing
data collected on different machines. Phil suggested
Andrew Leslie for autoindexing, Zbyszek Otwinowski
for integration techniques and Wolfgang Kabsch
for data reduction and statistics. There was a general
consensus that during this year Study Weekend it is more advisable to have
more general talks than case study examples.
David Rice advocated inclusion of the low temperature
studies and crystal mounting techniques.
He would like to have somebody discussing the effect
of freezing on the quality of data. Eleanor indicated
that the Study Weekend should be mostly devoted to the computing
techniques. Lindsay suggested Uli Arndt to talk about the
X-ray sources. He was quite impressed by the talk Uli Arndt
gave during November meeting in London.

5. {\it The CCP4 distribution}

Wojciech reported that the CCP4 suite was recently
distributed to about twenty sites. Approximately half
of the people asked for the VMS version. David Rice
asked on which machines the program suite is actually
working. The list is as follows: Sillicon Graphic,
Convex, Alliant, Evans and Sutherland workstations, DEC Ultrix and
DEC VMS. There were problems with Hewlett Packard workstations
and IBM RISC machines.
Peter Daly is currently working in Grenoble on porting the
suite on HP workstations. However porting on IBM RISC requires
some additional work. David Love indicated the need of toolpacking
again all the programs. Ian Tickle pointed out that toolpack
should be used in the way which does not destroy the logical flow of
the program. He pointed out that it happened in the past 
that after toolpacking it was very difficult
to find out the logic of some programs and they had to
be {\it detoolpacked }.
David Love volunteered in the work on an IBM version. However,
he pointed out that there is no IBM machine available at 
Daresbury at the moment and he asked for help to enable
him access such a machine somewhere else. David Rice
indicated that this could be a good reason for David Love
to visit some laboratories in UK. David was very welcomed
to visit Glasgow and Edinburgh in the first instance.
Phil indicated that David and Wojciech could spend few
days in Cambridge at the end of August or beginning of
September.

6. {\it The Xloggraph}

Eleanor described new program XLOGGRAPH developed by Ian Zelinka
at York. XLOGGRAPH is a program which enables graphic
representation of the data. It reads the output file and
according to the special symbols which are included
into the standard output file, it produces plots which
can be displayed on X-terminal or printed
as a PostScript file. The example of the XLOGGRAPH 
output is enclosed to the minutes. However programs
which are to work with XLOGGRAPH should be modified
to allow for inclusion of the XLOGGRAPH special symbols
into the output file. At the moment SCALEIT, RSTATS,
MLPHARE, WILSON, TRUNCATE,
AGROVATA and SFALL have been modified.

7. {\it Changes to the PDB format}

Eleanor reported on the suggested changes to
the Protein Data Bank format. There was set up
committee which is to work out proposal for changes.
Eleanor asked for suggestions. 
She said that new format is to be based on small
molecules SIF format.
Phil suggested inclusion
of the transformation matrices and crystallization
conditions. Eleanor also addressed the question
of validation of coordinates and how different
groups check their models. She pointed out that in York
the standard procedure is to calculate Ramachandran plot
and examine all suspicious molecular parameters. She advocates
using ANGLES. Eleanor also pointed out that the real space 
correlation coefficient can be calculated with the OVERLAPMAP.
They should be calculated and treated as
a standard procedure in checking the
structure.


8. {\it Venue and date of the next meeting}

{\sc\small A date for the next meeting was set for Wednesday  
           1st of July, at Birkbeck College, 11-30 am. 

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\centerline{W. Wolf (Secretary)}                 
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