From naismith@st-andrews.ac.uk Wed Dec 7 12:05:21 2005 Date: Thu, 24 Nov 2005 16:48:04 -0000 From: Jim Naismith To: ccp4@dl.ac.uk Subject: [ccp4]: I am trying to run sharp and I get this error in fft. Do you know why, I assume its not a bug but I cant understand why? ############################################################### ############################################################### ############################################################### ### CCP4 5.99: FFTBIG version 5.99 : 20/12/04## ############################################################### User: programs Run date: 24/11/2005 Run time: 15:34:05 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. Data line--- LABI F1=FMIDremo SIG1=SMIDremo Data line--- RESO 25 5 Data line--- PATT OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: 2-MADWza-unique.data.mtz * Title: wza_pk1 data * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 3 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Unspecified wzamad6_pk_17 Unspecified 95.0312 215.6626 221.5054 90.0000 90.0000 90.0000 0.97910 2 Unspecified wzamad6_inf_20 Unspecified 95.0917 215.6339 221.3380 90.0000 90.0000 90.0000 0.97910 3 Unspecified wzamad6_rem_24 Unspecified 94.9438 215.6934 221.6884 90.0000 90.0000 90.0000 0.97560 * Number of Columns = 19 * Number of Reflections = 125783 * Missing value set to NaN in input mtz file * HISTORY for current MTZ file : From MTZUTILS 24/11/2005 14:55:02 after history: data from CAD on 24/11/05 data from CAD on 24/11/05 * Column Labels : H K L FMIDpeak SMIDpeak DANOpeak SANOpeak ISYMpeak FreeR_flag FMIDinflex SMIDinflex DANOinflex SANOinflex ISYMinflex FMIDremo SMIDremo DANOremo SANOremo ISYMremo * Column Types : H H H F Q D Q Y I F Q D Q Y F Q D Q Y * Associated datasets : 0 0 0 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 * Cell Dimensions : (obsolete - use crystal cells) 95.0312 215.6626 221.5054 90.0000 90.0000 90.0000 * Resolution Range : 0.00004 0.13760 ( 154.303 - 2.696 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 21 21 21' (number 19) Map cell is set to: 94.94 215.69 221.69 90.00 90.00 90.00 Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/raid2/progs_lin/sharp/Clemens/database/syminfo.lib Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/raid2/progs_lin/sharp/Clemens/database/syminfo.lib FREE column NOT assigned Coefficients used for Fourier calculation:- ******************************************* Patterson synthesis: ( k1 * F1)**2 F1 = FMIDremo checked by SIG1 = SMIDremo PATTERSON calculated - amplitudes used = F1 squared - ** All translational elements of symmetry set to zero ** Symmetry operators: 1: X, Y, Z: 2:-X+1/2, -Y, Z+1/2 Harker Vector: 2 2X+1/2, 2Y, +1/2 Harker Section is: Z = 0.50 Harker vector Matrix: 2.00 0.00 0.00 -0.50 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 Symmetry operators: 1: X, Y, Z: 3:X+1/2, -Y+1/2, -Z Harker Vector: 3 +1/2, 2Y+1/2, 2Z Harker Section is: X = 0.50 Harker vector Matrix: 0.00 0.00 0.00 0.50 0.00 2.00 0.00 -0.50 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 Symmetry operators: 1: X, Y, Z: 4:-X, Y+1/2, -Z+1/2 Harker Vector: 4 2X, +1/2, 2Z+1/2 Harker Section is: Y = 0.50 Harker vector Matrix: 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 2.00 -0.50 0.00 0.00 0.00 1.00 Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/raid2/progs_lin/sharp/Clemens/database/syminfo.lib Patterson spacegroup is Pmmm, number 47 Resolution limits: 25.00 5.00 Scale & B for F1 : 1.00000 0.00000 * F used = Scale * exp(- B * (sin theta/lambda)**2); ** Scale and B applied to F BEFORE squaring for Patterson ** *** No reflections excluded *** Number of symmetry operations = 4 Space-group for FFT = 1 True space-group = 47 List terms gt 0 Axis order in map: fast=Y, medium= X, slow(section)= Z ** The limits of the map have been set to those of the unit cell: Min X Max X Min Y Max Y Min Z Max Z 0.000 1.000 0.000 1.000 0.000 1.000 (expressed in fractional coordinates and with x,y,z referring to the unpermutated axes.) Permutation of axes: (program=input) x= X, y= Z, z= Y Before permutation : Maximum indices hkl ................... 18 43 44 Sampling intervals on xyz ............. 56 132 132 Map limits in grid points on xyz ...... 0 55 0 131 0 131 Binary map will be written to stream 1 Data is assumed to be unsorted After permutation : Maximum indices hkl ................... 18 44 43 Sampling intervals on xyz ............. 56 132 132 Map limits in grid points on xyz ...... 0 55 0 131 0 131 Fourier synthesis for space-group P1 Buffer size = 990528 **** Indices outside limits **** FFTBIG: ** FFT failure, index limits ** FFTBIG: ** FFT failure, index limits ** James H. Naismith FRSE | Research mailto:naismith@st-and.ac.uk Professor of Chemical Biology | Teaching mailto:jhn@st-and.ac.uk BBSRC Career Development Fellow | Centre for Biomolecular Sciences | Office: 1334-463792 (24 hr) The North Haugh | Fax : 1334-467229 The University | Lab : 1334-467245 St. Andrews | In UK add 0 to start of number Fife Scotland, U.K., KY16 9ST | http://www.st-and.ac.uk/~strucbio