DECONV - DECONVOLUTE MULTIPLES ============================== INTRODUCTION The program package DECONV is used to evaluate reflection intensities for the components of multiple Laue diffraction spots (ref 3). It is based on real-space density modification on the Patterson map (further development of a procedure in reciprocal-space related to Direct Methods (ref 2)). Both film pack and image plate data can be processed with this procedure. The DECONV specific programs were written by Q. Hao, Daresbury Laboratory. List of sections: Structure Input and Output Files Running the Programs References Examples STRUCTURE The package consists of seven programs. Two of them (FFT, SFALL) come from the standard CCP4 package (see ref 1) and one (LAUENORM) from the LAUE suite. They are as follows: 1) DECONV_PREP Prepare .mtz files for multiples. 2) FFT Calculate a Patterson map with reflection intensities of singles evaluated by the previous run of the LAUE suite. 3) DECONV_MMOD Modify this map. 4) SFALL Calculate Fourier coefficients of the multiples with the modified map. 5) DECONV_DCON Evaluate Laue diffraction intensities of multiples. 6) LAUENORM Perform a wavelength normalisation using lambda-curve determined by singles. 7) DECONV_COMB Ccombine singles and multiples for output INPUT AND OUTPUT FILES Each program (except DECONV_COMB) requires a Data Control File (in free format). However, DECONV_PREP and DECONV_DCON use the same file. The input files are: a) Control file for FFT This is a keyworded file (see CCP4 documentation for further details. The items required are: 1) TITLE title Up to 80 character title for map. 2) LABIN F1=F MTZ assignment for the input MTZ reflection data file. 3) SCALE F1 scale b Scale (scale) and temperature (b) factors to be applied on F. 4) VF000 v f000 Unit cell volume (v) and F000 value (f000). 5) PATTERSON Instruction to calculate the Patterson map. 6) GRID nx ny nz Number of sampling divisions along whole cell edge. 7) AXIS Y X Z or Z X Y Axis order fast, medium, slow. Y X Z for Trigonal and Hexagonal space groups; Z X Y for other space groups (treated as P1). 8) XYZLIM 0 nx-1 0 ny-1 0 zmax Range of cell to be calculted. zmax=nz/3-1 (Trigonal); zmax=nz/6-1 (Hexagonal); and zmax=nz-1 (all other space groups). b) Control file for DECONV_MMOD The items required are: 1) TITLE Up to 80 character title for map modification 2) RHOMIN POWER RHOMAX RHOMIN, RHOMAX: lower and upper limits of the modified map (set to zero to get default values). POWER: map to be modified by rho**{POWER). c) Control file for SFALL This is a keyworded file (see CCP4 documentation for further details. The items required are: 1) TITLE title Up to 80 character title for structure factor calculation. 2) MODE SFCALC MAPIN HKLIN Mode indicating structure factor calculation. 3) GRID nx ny nz Same as FFT. 4) RESO dmin dmax Resolution limits in Angstrom. 5) NOSCAL No scale factor to be applied to output structure factors. 6) SFSG 1 Space group number used to calculate structure factors (NOT required for Trigonal and Hexagonal). 7) LABIN FP=F SIGFP=SIGF MTZ assignment for the input MTZ reflection data file. 8) LABOUT FC=FC PHIC=PHIC MTZ assignment for the output MTZ reflection data file. 9) END End of control file. d) Control file for DECONV_PREP and DECONV_DCON The items required are: 1) NCOMM Flag indicating how Victorian Coefficients (VC) to be input: =0, single image plate (no VC required); =1, AL150 type; =2, AL200 type; =3, input VC file. 2) NRANGE Number of wavelength ranges. 3) WMIN WMAX IORD Q(0) ... Q(IORD) (NRANGE of these cards are given). WMIN, WMAX: minimum and maximum lambda values (in Angstroms) for this range; IORD: order of the polynomial; Q(0) ... Q(IORD): polynomial coefficients determined by single reflections. 4) IMAX Spots with intensities > IMAX to be rejected. 5) IMIN Spots with intensities < IMIN to be rejected. 6) SIGREJ Spots with I < SIGREJ*SIGMA(I) to be rejected. 7) INT_TYPE Intensities from box integration (1) or profile fitting (2) 8) NLOG Number of spots to be written in .log file. 9) CLASS =2, 3 ..., doubles, triples ... to be deconvoluted; =all, all mutiples to be deconvolted. 10) SCALE Output intensities to be mutiplied by SCALE. e) Control file for LAUENORM See the LAUENORM documentation. f) The Laue .ge1/.ge2 data files g) The singles reflection file (.mtz) h) The Victoreen coefficients file (for film only) The output files are as follows: a) Multiples reflection file: .mtz b) Combined (singles + multiples) reflections file: .mtz RUNNING THE PROGRAMS Use the command 'laue deconv' The deconv.com command file will be created after the first run. The iteration can be performed using 'laue deconv.com'. If any .mtz file is to be used as a starting point in the current run, the file name after 'fftbig hklin' in deconv.com should be replaced by this .mtz file. REFERENCES 1) Collaborative Computational Project No. 4 (1994) Acta Cryst. D50 760-763 2) Hao Q., Campbell J.W., Harding M.M. and Helliwell J.R. "Evaluation of Reflection Intensities for the Components of Multiple Laue Diffraction Spots by Direct Methods" Acta Cryst. (1993) A49528-531 3) Hao Q., Harding M.M. and Campbell J.W. "Evaluation of Reflection Intensities for the Components of Multiple Laue Diffraction Spots. III. using a Real-Space Density Modification Method" J. Synch. Rad. (1995) 227-30 EXAMPLES fft.ctl TITLE 4Zn Insulin (SPG R3) Patterson map LABIN F1=F SCALE F1 0.01156 0 VF000 0 76632 PATTERSON GRID 108 108 54 AXIS Y X Z XYZLIM 0 107 0 107 0 17 deconv_mmod.ctl MOD MAP 0. 2 1000 sfall.ctl TITLE Fc's for 4-Zn insulin MODE SFCALC MAPIN HKLIN GRID 108 108 54 RESO 100. 2.298 NOSCAL LABIN FP=F SIGFP=SIGF LABOUT FC=FC PHIC=PHIC END deconv_dcon.ctl 3 2 .495 .905 4 170.87266 -856.44730 1634.9119 -1397.6714 449.50245 .92 1.6 4 38.897889 -121.49140 144.85515 -77.188736 15.478087 9000 100 5 2 0 all 100. lauenorm.ctl ZN1.AFOUT and ZN2.AFOUT from DECONV 80.7 80.7 37.6 90 90 120 SCALE 2 INPUT INPUT 1 0.5014 0 -5.637 146 2 1 0 5 0 1 1 1 2000 0.0 0 0 0 0.0 .495 .905 6 4 0 4 170.87266 -856.44730 1634.9119 -1397.6714 449.50245 .93 1.6 6 4 1 4 38.897889 -121.49140 144.85515 -77.188736 15.478087 1