On 15 Jul 2010, at 16:28, Martyn Winn wrote: > Yes, zero origin is a sure sign that it hasn't identified the atoms in > the TLS group. > > There is presumably some problem matching atom names, but am not sure > what. If you send me the files, I can have a play.
I thought that too but if I change the tlsin to: TLS RANGE 'B 3.' 'B 3.' P RANGE 'B 3.' 'B 3.' O1P RANGE 'B 3.' 'B 3.' O2P TLS RANGE 'B 4.' 'B 4.' C1* RANGE 'B 4.' 'B 4.' C2* RANGE 'B 4.' 'B 4.' C3* RANGE 'B 4.' 'B 4.' C4* RANGE 'B 4.' 'B 4.' C5* RANGE 'B 4.' 'B 4.' O2* RANGE 'B 4.' 'B 4.' O3* RANGE 'B 4.' 'B 4.' O4* TLS RANGE 'B 5.' 'B 5.' N1 RANGE 'B 5.' 'B 5.' C2 RANGE 'B 5.' 'B 5.' O2 RANGE 'B 5.' 'B 5.' N3 RANGE 'B 5.' 'B 5.' C4 RANGE 'B 5.' 'B 5.' O4 RANGE 'B 5.' 'B 5.' C5 RANGE 'B 5.' 'B 5.' C6 It seems to work: TLS origin for group 1 -2.2276921 -6.9033170 -8.5974026 TLS origin for group 2 -7.7841640 -4.9628205 -12.587447 TLS origin for group 3 -13.281846 1.4794188 -10.456101 So it's only when I have 3 groups for the same nucleotide. I'll send the files in a minute. > It does sound like that's what they did in the Nat. Struct. Biol. but > they seem to have deposited the pre-TLS coordinates from CNS, so hard to > tell. I noticed that too - I'm not sure if that's not that the PDB removed/didn't accept the TLS info though - the header for the Howlin et al. RNase A TLS groups for rigid sidechains structure (3RN3) also has no TLS information in. Huw -- Dr Huw Jenkins Astbury Centre for Structural Molecular Biology University of Leeds
