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FSEARCH (CCP4: Supported Program)NAMEfsearch - A program to perform upto 6 dimensional molecular (envelope) replacement search.SYNOPSISfsearch hklin foo_in.mtz [flmin foo_in.txt] [xyzinfoo_in.pdb] [mapin foo_in.map][Key-worded input] DESCRIPTIONFSEARCH can be used for a molecular-replacement (upto 6 dimensional) solution given a predetermined envelope from any source, provided that the envelope can be converted to the standard CCP4 map format or expressed in terms of spherical harmonics or generated from a pdb file.INPUT AND OUTPUT FILESInput
Output
KEYWORDED INPUTThe various data control lines are identified by keywords. Only the first 4 characters of a keyword are significant. The cards can be in any order. Numbers in [ ] are optional and can be left out. The only compulsory command is LABIN. The available keywords are:TITLE, LABIN, GRID, RESOLUTION, SIGCUT, RFILTER, ORTH, CHKOVERLAP, ALPHA, BETA, GAMMA, XRANGE, YRANGE, ZRANGE TITLE <title string>Upto 80 character title.LABIN FP=... SIGFP=...(Compulsory.)E.g. FP=F SIGFP=SIGF. GRID <nx> <ny> <nz>Number of sampling divisions along whole cell edge. For all space-groups, NX,NY,NZ must be even and must have no prime factors greater than 19. Default values: nx = a, ny = b and nz = c (nearest integer in Angstrom).RESOLUTION <rmin>High resolution cutoff in Angstrom (default value = 10).SIGCUT <Nsig>Reflections will be excluded if F < Nsig*SIGF. Default: no reflections are excluded.RFILTER <rf>Solutions with R-factor < rf will be written to the log file. Default: rf = 0.60.ORTH <code>Orthonormalization code.= 1 orthogonal x y z along a,c*xa,c* (Brookhaven, default) = 2 b,a*xb,a* = 3 c,b*xc,b* = 4 a+b,c*x(a+b),c* = 5 a*,cxa*,c (Rollett) CHKOVERLAPCheck packing clashes (% of the whole unit cell). Note: this can be *very time consuming*, therefore not recommended for the initial search. Default: no checking.ALPHA <min> <max> <step>Search range and step on Eulerian angle alpha (in degrees). Default: 0 180 3.BETA <min> <max> <step>Search range and step on Eulerian angle beta (in degrees). Default: 0 180 3.GAMMA <min> <max> <step>Search range and step on Eulerian angle gama (in degrees). Default: 0 180 3.XRANGE <min> <max> <step>Search range and step on X (in Angstroms). Default: 0 a/2 1.YRANGE <min> <max> <step>Search range and step on Y (in Angstroms). Default: 0 b/2 1.ZRANGE <min> <max> <step>Search range and step on Z (in Angstroms). Default: 0 c/2 1.PRINTER OUTPUTResults (upto 200 solutions sorted by R-factor) are shown in the log file.EXAMPLESNon-runnable example scriptfsearch hklin pfsodb.mtz xyzin sod3.pdb <<eof TITL SOD # GRID 48 52 150 LABI FP=FP SIGFP=SIGFP ALPHA 0 0 1 BETA 0 0 1 GAMMA 0 30 3 XRANGE 0 18 3 YRANGE 0 25 1 ZRANGE 0 58 1 RESO 6 eof REFERENCESHao, Q. (2001), Acta Cryst. D57. 1410-1414. "Phasing from an Envelope".AUTHORQuan Hao, Cornell University.Email: qh22@cornell.edu. |