Hi, Barring orientation mishaps - it almost sounds like you have an ethyl rather than a methyl ester...
Could it be that your compound is an ester of ethanol rather than methanol? Artem > Dear ccp4 experts, > I am trying to solve the structure of one esterase with its substrate. The > structure was solved by MR to the resolution 2.2 A. In the active site, I > can see clearly the different density map of the substrate (S- methyl > hydroxy isobutyrate). After puting the substrate into that density map, I > use Refmac to run restrain refinement at 0.1 weighting term. > Even though the substrate fits to the different map very well, a big > different map appears at one end of the substrate after Refmac refinement. > I > attach the image so that it's easy to see the problem. > I tried to put water or Na (because the crystallization contains: 1M > sodium > citrate, 100mM Na Cacodylate, 20% glycerol) but it didn't work. > I tried to use CNS instead of Refmac, however the result is worse since > the > R-free is increased and the different map is still there. Because I am new > with CNS so I don't know which parameters I should adjust. > Do you have any suggestion to solve this problem? Thank you very much for > all of your helpful advice! > > My best regards, > TriNgo, > PhD student, > Sungkyunkwan University, Korea >
