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Ab initio solution of metalloproteins, warp_solve.sh

If the resolution of your data is lower than 1.5 Å, FORGET IT! And by 1.5 Å we mean really good 1.5 Å data! Our test sets were truncated to this resolution which is obviously not the same as if the real data actually stopped there. In general, data to 1.2 Å is typically sufficient enough. If, however, you have a few heavy atoms and good data to a resolution of about 1.2 to 1.5 Å, it won't hurt trying.
The script warp_solve.sh will take care of everything. The only requirement is that you provide the heavy atom positions in Brookhaven format, these should be placed in a file called heavy.warp.

A possible heavy.warp might look like this:

ATOM 51  SG  IUM X 6      0.217 0.120 8.404 1.00 5.21    8RXN  92  
ATOM 71  SG  IUM X 9 3.812 0.666 8.019 1.00 6.22 8RXN 112  
ATOM 306  SG  IUM X 39 2.881 -2.301 9.553 1.00 5.36 8RXN 347  
ATOM 326  SG  IUM X 42 2.226 0.925 11.274 1.00 6.36 8RXN 367  
ATOM 399 FE   IUM X 55 2.222 -0.095 9.294 1.00 5.14 8RXN 440  

Notice that this follows standard PDB file conventions except that the CRYST and SCALE cards are not needed here (and should not be in there).
Run warp_solve.sh and hope for the best... In case that ab initio does not work, do not forget the option to perform a SAD (Single-wavelength Anomalous Dispersion) experiment. Even when the data are collected far from the optimum wavelength for maximising anomalous scattering, most metals have an appreciable signal. Try to get some (even weak) phase information with another program and go a few pages back to read about mode warpNtrace.
next up previous contents
Next: ARP/wARP Output Files Up: Using ARP/wARP  Previous: Handling side chains, side_dock.sh
Richard J. Morris
1999-12-22