> I don't think this is a PDB data quality bug, it is a PDB format > feature. Every NMR PDB file contains this: > > REMARK 4 PROTEIN DATA BANK CONVENTIONS REQUIRE THAT *CRYST1* AND > REMARK 4 *SCALE* RECORDS BE INCLUDED, BUT THE VALUES ON THESE > REMARK 4 RECORDS ARE MEANINGLESS.
If that is the case, then should the pdb reader code just discard the crystal cell data if it looks like this: >>The relevant records in the .pdb file are: >>CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 >>ORIGX1 1.000000 0.000000 0.000000 0.00000 >>ORIGX2 0.000000 1.000000 0.000000 0.00000 >>ORIGX3 0.000000 0.000000 1.000000 0.00000 >>SCALE1 1.000000 0.000000 0.000000 0.00000 >>SCALE2 0.000000 1.000000 0.000000 0.00000 >>SCALE3 0.000000 0.000000 1.000000 0.00000
Miguel
I think Jmol should ignore crystal cell data when EXPDTA is NMR. I can't say whether using the "looks like this" method would be reliable.
-Eric
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