==================================================================
VTA1 Viscotoxin A 1 test data used in BMC Chapters 8, 10, 11
==================================================================

With kind permission of Aritra Pal and George Sheldrick
Please reference included paper:
Structures of viscotoxins A1 and B2 from European
mistletoe solved using native data alone.
Aritra Pal, Judit E. Debreczeni, Madhumati Sevvana,
Tim Gruene, Beatrix Kahle, Axel Zeeck, and George M.
Sheldrick. Acta Crystallogr. D64, 985–992 (2008).
================================================================== 

The zip file contains
a) paper describing pertinent details about the protein
b) unmerged17.hkl and prp: Intensities and xprep log of
   data processing from raw sadabs data (not included).
c) sync.hkl: high resolution intensities (1.25 A)
d) vta1.pir: the pir file youwill  need for arp/warp web submission
e) vta1_br_sync.mtz: the mtz file that I submitted to arp/warp
f) lab.txt: explaining the mtz labels in vta1_br_sync.mtz 
   Note: you can also use now George's autotracer in SHELXE
   to build the model.

From here, you can install HKL2MAP on Linux and follow book section 10.8.

http://webapps.embl-hamburg.de/hkl2map/hkl2map_download.php
 
For Windows, use the scripts from 10.8, but update according to the
latest SHELXCDE versions (I particularly recommend to include
the new SHELXE autobuild).

Should you want to root through what I did on Windows, all files
are in the br_example subdirectory. But I donlt

George's original instructions and explanations:
===========================================
Viscotoxin A1 experimental phasing exercise

===========================================

Comment BR: The ~1 GB of raw data frames are not incuded,

<comment>
The SMART6000 frames are in the subdirectory frames. To run SAINT etc. 

under Linux, go to the subdirectory work and start SAINT (I have included

a Linux executable) from a command line. It will read all necessary

parameters from saint.ini and va1.spin, all you need to do is to hit 'i'

followed by '!'. This may be followed by running SADABS using default

options throughout. 
</comment>

BR: here we start:

I then truncated the resulting sad.hkl in XPREP to

1.70A and wrote the unmerged data to unmerged17.hkl that is read by the

two sad-* scripts that call SHELXC/D/E. sad-inhouse uses only inhouse 

data to solve the structure, sad-withsyn also uses the 1.25A synchrotron 

data (frames in sync) that had been processed with HKL2000/SADABS/XPREP 

to get va1_syn.hkl. You may need to use chmod to add the 'x' attribute 

to run the scripts (chmod ugo+x sad-inhouse; ./sad-inhouse). Of course 

hkl2map could have been used instead of the scripts, or XPREP instead of 

SHELXC. I used the synchrotron cell throughout for simplicity and 

compatibility with the paper and PDB entry.



<comment>
The frames for visotoxin A1 in the frames subdirectory consist of five

runs; four 180 deg. omega scans (1-3 and 5) and one 360 deg. phi scan (4).
One omega scan is at 2theta=30, all other scans had 2theta=0. The omega

scans have different fixed phi values. This was designed to give a high

redundancy up to 2.0A to get reliable anomalous differences, and complete

data to higher resolution at lower redundancy for the density modification.



The in-house data alone or in combination with the synchrotron data gives

convincing maps; they can be completely traced by my new autotracing

routine as well as probably any other autotracer.



The final SHELXL refinement and PDB deposition are in subdirectory refinement.
</comment>