It was just pointed out to me that there is an error in the cif in Coot for BPH. The two chiral centers in the phytol tail, C8 and C13, are inverted. I'm including a cif with the correct definitions.
As an example you can check out the BPH residues in 2J8C. These chiral centers are correct in the model, but Coot will invert them. Oddly enough the matching chiral centers in this model's BCL molecules are wrong but Coot fixes them. In Coot BCL is correct, BPH is not. I'll have to check all the chlorophyll-like molecule definitions in Coot but it will take me a bit of time. Bad chiral centers are endemic for chlorophyll molecules in the PDB so it is very hard to be sure you are looking at something that makes sense. What I'm sure of is that the chiral centers of the BCL's in 3EOJ are correct. It's based on 1.3 A X-ray data and you don't need chiral restraints. Since all phytol tails are the same you can compare any chlorophyll-like molecule to the tails in this model to see if you are correct. Dale Tronrud
bph-med-res-v030.cif
Description: CIF chemical test
