[sharp-discuss] about some warnings

DeQiang Yao dqyao at mail.ustc.edu.cn
Tue Jul 19 08:02:40 BST 2005


Dear sir,
When I run autoSHARP, there will be some warnings.
The warning as follow,


* No molecular weight
You haven't defined the molecular weight! Automatically set to
calculated value 40522 Da. (based on number of residues = 402)

* No f'/f'' values (wavelength 1, w1, atom S) 
No f'/f'' values defined for atom of type "S" in wavelength 1:
           automatically set to calculated values for wavelength
           1.5418 Å (0.3173,0.5576)

*  mismatch between no. of sites and sequence  
you specified to search for 22 heavy atom sites of type S - but the
most likely number of monomers (1) together with the sequence ( Met
and Cys residues per monomer) suggest that you should be looking for
11 sites!

1)I define the number of residues and the sequence but no molcular weighting is
provided.
2)The wavelength is given but f'/f'' is not.
3)There are 22 heavy atoms in two molecule per asymmetry unit. I have find 20 of
them by SHELXD and write them in ***.hatom. 

Can these warnings affect the result? Is there anything wrong?
Thanks in advance.

Best regards
DeQiang Yao





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