[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

*To*: Alexander.Pautsch@bc.boehringer-ingelheim.com*Subject*: Re: anisotropic B factors*From*: "Eleanor J. Dodson" <ccp4@yorvic.york.ac.uk>*Date*: Mon, 29 Mar 1999 07:25:01 +0000*CC*: ccp4bb@dl.ac.uk*Organization*: Structural Biology Lab. , Dep. Of Chemistry, University of York*References*: <F939BE430D4FD211873000A0C9B41302668BC4@bc0exch6.bc.de.bic>*Reply-To*: E.Dodson@yorvic.york.ac.uk*Sender*: owner-ccp4bb@dl.ac.uk

*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html *** > > Theres a paper by Murshudov et al (Acta Cryst.D55 1999 pp. 247) where they > do some tests on this. > > Does anyone know how to get the Overall anisotropic Uii values for the > crystal, when SCAL TYPE ANIS was used? > There are some notes that I made in the $CLIBS/rwbrook.f on the transformations.. C C PDB files contain anisotropic temperature factors as orthogonal Us. C The anisotropic temperature factors can be input/output to this routine C as orthogonal or as crystallographic Us. C C Shelx defines Uf to calculate temperature factor as: C T(aniso_Uf) = exp (-2PI**2 ( (h*ast)**2 Uf_11 + (k*bst)**2 Uf_22 + ... C + 2hk*ast*bst*Uf_12 +..) C C Note: Uo_ji == Uo_ij and Uf_ji == Uf_ij. C C [Uo_ij] listed on ANISOU card satisfy the relationship: C [Uo_ij] = [RFu]-1 [Uf_ij] {[RFu]-1}T C C where [Rfu] is the normalised [Rf] matrix read from the SCALEi cards. C see code. [ROu] == [RFu]-1 C################################################## C Generate ROU and RFU for AnisoU stuff IF (MATRIX) THEN RFU(4,4) = 1.0 DO I = 1,3 FAC= SQRT(RF(I,1)*RF(I,1) + RF(I,2)*RF(I,2) + + RF(I,3)*RF(I,3)) RFU(I,1) = RF(I,1)/FAC RFU(I,2) = RF(I,2)/FAC RFU(I,3) = RF(I,3)/FAC RFU(I,4) = 0.0 RFU(4,I) = 0.0 END DO C Get the Inverse of RFU CALL RBRINV(RFU,ROU) END IF C C################################################# C T(aniso_Uo) = U(11)*H**2 + U(22)*K**2 + 2*U(12)*H*K + ... C where H,K,L are orthogonal reciprocal lattice indecies. ( EJD: I think????) C C Biso = 8*PI**2 (Uo_11 + Uo_22 + Uo_33) / 3.0 C C [Uf(symm_j)] = [Symm_j] [Uf] [Symm_j]T C Here Uo is the orgthoganal correction and Uf the fractional one. As long as the orthogonalisation code is the conventional one, you can get the the same transformations from int Tab, but this works whatever the SCALEi cards define as the orthogonalisation.. Eleanor -- ------------------------------------------------------------------ Eleanor J.Dodson, Chemistry Department, University of York, U.K. Tel: Home +44 (1904) 42 44 49, work: +44 (1904) 43 25 65 ------------------------------------------------------------------

- Prev by Date:
**Re: related cells??** - Next by Date:
**PDB Deposition at EBI Macromolecular Structure Database** - Prev by thread:
**Re: related cells??** - Next by thread:
**PDB Deposition at EBI Macromolecular Structure Database** - Index(es):