Dear CCP4 community, I recently tried to use AlF3 to mimic the transition of an enzyme. In all the publications I can find, when mimicking the 3rd phosphate of the transition state, the AlF3 forms a trigonal bipyramid coordination, and the G(A)DP oxygen to the AL is about equal distance to that from the AL to the catalytic water oxygen (2.2A).
However, I got a completely different geometry of ALF3, I think I have the ALF3OH bound and it's a tetrahedron geometry instead of trigonal pyramidal. The G(A)DP oxygen to the AL is about 3.1A and the AL to the catalytic water oxygen is about 1.8A. I am pretty sure it is not the ALF4 but the ALF3OH since the AL-OH distance is longer than the Al-F distance (1.8A verse 1.6A) and I have a very high resolution structure. Can anyone explain this to me, have you ever encountered this before? Your answer is much appreciated! Jinyu ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
