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Dear Eleanor,
thanks for your reply - good point, as always...
However, so far, I have not been able to convince molrep to use more
than one pseudo-translation vector, neither the command PST Y nor PST A
(in vsn. 9.2). Is there a way to do this?
again, part of the molrep output:
Origin Patterson peak: P,P/sig : 23530.398 53.260
1 Patterson. peak : p,P/sig : 12382.033 28.026
2 Patterson peak : P,P/sig : 11444.193 25.904
3 Patterson peak : P,P/sig : 6290.024 14.237
Peak 1: trans.vector /ort/ : 0.000 35.720
35.511
trans.vector /frac/: 0.000 0.500
0.405
Peak 2: trans.vector /ort/ : 27.985 5.485
0.000
trans.vector /frac/: 0.500 0.077
0.000
Peak 3: trans.vector /ort/ : 27.985 30.259
35.533
trans.vector /frac/: 0.500 0.424
0.406
INFO: translation vector of peak 1 will be used.
Thanks again
Jan
Dodson wrote:
First - with those translations you cant be sure that it is P212121 -
the translation vectors at 0 0.5 z, and 0.5 y z mean that you could
have P2 21 21 or P2i 2 21.
So first idea - try molrep in all the possible SGS P2 21 21 P21 21 21
P2 2 21 P21 2 21
molrep will use the detected pseudo-translations..
Eleanor
Jan Abendroth wrote:
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Hi all,
I am trying to solve a structure (p212121, 2AA resolution) by
molecular replacement using a set of possibly bad homology models as
the seach model and -so far- molrep as the program of choice.
According to Matthews coeff and native Pattersons (see below), it
appears that there are three molecules in the ASU, all related by
translation or rotation parallel to a crystallographic axis.
Given that the models might be bad, all correlation coef. are really
low so far... Is there a way to tell molrep or any other program to
use both pseudo-translation vectors?
Thanks for any input - I know, Se-Met xtals or heavy metals might
help - if they only grew or bound, resp. ...
Jan
-----------
output from molrep:
--- Check Patterson for pseudo-translation ---
INFO: pseudo-translation is detected.
Origin Patterson peak: P,P/sig : 21417.066 51.200
1 Patterson. peak : p,P/sig : 10948.275 26.173
2 Patterson peak : P,P/sig : 10049.320 24.024
3 Patterson peak : P,P/sig : 5406.308 12.924
Peak 1: trans.vector /ort/ : 0.000 35.740 35.517
trans.vector /frac/: 0.000 0.500 0.405
Peak 2: trans.vector /ort/ : 28.000 5.511 0.000
trans.vector /frac/: 0.500 0.077 0.000
Peak 3: trans.vector /ort/ : 28.000 30.219 35.524
trans.vector /frac/: 0.500 0.423 0.406
INFO: translation vector of peak 1 will be used.
