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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: ARP/wARP Output Files
Up: Using ARP/wARP
Previous: Handling side chains, side_dock.sh
Richard J. Morris
1999-12-22