Dear Phenix community,

I performed a temperature shift data collection for di-hexamer insulin.

I collected single crystal data at 100K, 200K, and 300K, respectively

After processing the data, I noticed that the unit cell of the 100K dataset is distinct from 200K and 300K.

100K dataset = 78.2182 78.2182 79.3565 90 90 120 (assume that this is di-hexamer)

200K dataset = 78.3157 78.3157 39.6367 90 90 120 (it is hexamer)

300K dataset = 80.7109 80.7109 39.6399 90 90 120 (it is hexamer)

Even if I completed the structure determination of 200K and 300K successfully, I couldn't complete the molecular replacement of the 100K dataset due to the "The composition entered will not fit in the unit cell volume" error message.

I tried every "copies" and "mass" parameter in automr script. However, i got the error message every run.

I can share with you the mtz and reference pdb file, if needed.

Could you help me, please? Where am I making a mistake?

Thank you very much.

Sincerely,

Esra Ayan