Hi Raja, first of all I would have a look in .geo file that phenix.refine generates. Just run phenix.refine like this with your model: phenix.refine model.pdb data.mtz --dry-run and then inspect the .geo file for atoms you list below. Do the ideal values in phenix.refine are in close agreement with those in PDB? If not, you should tell us. If the ideal values in PDB and in .geo are close then you probably need to do one more round of refinement to achieve with more weight put on restraints. Pavel. On 4/30/10 12:37 PM, Raja Dey wrote:
Hi, I am getting two errors in pdb validation report as follows: I think I need to use B-DNA constraint in the refinement. This is a 2.4 A data. How can I do that in PHENIX in cammand line promt.
Another thing is, I have a small molecule in the complex, which I called as BML. I think that's might be the problem. This is known as BML210. What I should call this compound? Should I also give a chain ID for this compound? See the errors given below.
*** Covalent Angle Values:
The overall RMS deviation for covalent angles relative to the standard dictionary is 1.4 degrees.
The following table contains a list of the covalent bond angles greater than 6 times standard deviation.
Deviation Residue Chain Sequence AT1 - AT2 - AT3 Bond Dictionary Standard Name ID Number Angle Value Deviation ------------------------------------------------------------------------------------------- -4.8 DA E 1 C1' - C2' - C3' 97.6 102.4 0.8 -5.8 DA E 2 C1' - C2' - C3' 96.6 102.4 0.8 3.3 DA E 2 N9 - C1' - O4' 111.6 108.3 0.3 -5.0 DC E 5 N1 - C1' - O4' 103.0 108.0 0.7 -5.1 DT E 6 C1' - C2' - C3' 97.3 102.4 0.8 -6.7 DT E 8 C1' - O4' - C4' 103.4 110.1 1.0 2.3 DT E 8 N1 - C1' - O4' 110.6 108.3 0.3 -4.5 DT E 11 N1 - C1' - O4' 103.5 108.0 0.7 -6.1 DA F 2 C1' - C2' - C3' 96.3 102.4 0.8 3.0 DA F 2 N9 - C1' - O4' 111.3 108.3 0.3 -5.3 DC F 5 N1 - C1' - O4' 102.7 108.0 0.7 -4.9 DT F 6 C1' - C2' - C3' 97.5 102.4 0.8 -4.5 DA F 10 N9 - C1' - O4' 103.5 108.0 0.7 -7.8 DA F 11 N9 - C1' - O4' 100.2 108.0 0.7
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
BML( 100) N1 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 O2 N2 C20 N3 C7 C8 C9
ERROR: dissociated residue(s): BML 100
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