Anna, If possible try a different, perhaps more modern structure than 5PTI. Leif On Fri, Jan 16, 2015 at 12:33 PM, Tim Gruene wrote:

Hi Anna,

which version of Phenix are you using? If it is from before 2012'ish, you may fix this by updating Phenix.

Cheers, Tim

On 01/16/2015 05:32 PM, Anna Makal wrote:

...

Hi,

I have just done a joint x-ray / neutron refinement in Phenix using 5PTI structure and data from PDB. The input contains H atoms, with positions as refined against neutron dataset.

In the resulting model, all H atoms ended up in 'idealized X-ray' positions (C-H distance of 0.96A), just as they would if I performed refinement against xray data only with riding model for H hydrogen atoms.

Is it possible to run joint X-ray neutron refinement in such a manner that final H atoms positions are based on neutron data?

Regards,

Anna Makal

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