[ccp4bb] close Cl contacts and poor Cl density

Hello, Does anyone have any insights into close intermolecular contacts involving Cl atoms in crystal structures? There may be some basis for close contacts (~ 2.5Å) in the phenomenon so-called halogen bonding [ref-1] but this does not explain close C-Cl contacts observed in some structures for

Re: [ccp4bb] close Cl contacts and poor Cl density

How about disorder and/or partial occupancy? B-factors of the Thr and Cl seem pretty high compared to the rest of the structure. Hydrolysis during (possibly weeks/months of) crystallisation is another option. Check the pH and presence of nucleophiles. cheers, Hans Mike Gretes schreef: Hello,