++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXC - Create input files for SHELXD and SHELXE - Version 2006/3 + + Copyright (C) George M. Sheldrick 2003-6 + + jia Started at 16:06:31 on 31 Mar 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXC reads a filename stem (denoted here by 'xx') on the command line plus some instructions from 'standard input'. It writes some statistics to 'standard output' and prepares the three files needed to run SHELXD and SHELXE. SHELXC can be called from a GUI by a command line such as: shelxc xx 26.1 34.2 38.0 41.6 36.8 25.1 16.4 12.8 10.5 8.0 4.8 %Complete 89.6 99.4 99.6 99.7 99.8 99.9 99.8 99.9 99.9 99.8 98.2 74884 Reflections written to file jia.hkl for input to SHELXE 64131 Reflections read from LREM file ../DATA/jia_lrem.sca 33521 Unique reflections, highest resolution 2.497 Angstroms Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.7 - 3.5 - 3.3 - 3.1 - 2.9 - 2.7 - 2.50 N(data) 1005 1437 1824 4002 2176 1862 2362 2983 3877 5069 6924 58.8 51.8 51.1 51.7 45.4 39.1 33.5 28.5 22.6 18.1 13.4 %Complete 88.8 99.6 99.8 99.8 100.0 99.9 100.0 99.9 99.9 100.0 99.4 1.00 0.98 0.90 0.78 0.75 0.76 0.78 0.78 0.78 0.81 0.81 63856 Reflections read from HREM file ../DATA/jia_hrem.sca 33409 Unique reflections, highest resolution 2.498 Angstroms Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.7 - 3.5 - 3.3 - 3.1 - 2.9 - 2.7 - 2.50 N(data) 971 1436 1821 3985 2176 1862 2361 2983 3877 5069 6868 54.7 52.0 51.8 49.1 44.1 38.3 33.5 29.4 24.1 18.7 14.0 %Complete 85.8 99.5 99.6 99.4 100.0 99.9 99.9 99.9 99.9 100.0 99.6 3.36 3.16 2.60 1.80 1.58 1.39 1.37 1.28 1.22 1.16 1.06 63743 Reflections read from PEAK file ../DATA/jia_peak.sca 33375 Unique reflections, highest resolution 2.498 Angstroms Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.7 - 3.5 - 3.3 - 3.1 - 2.9 - 2.7 - 2.50 N(data) 954 1434 1820 3972 2176 1862 2359 2983 3876 5069 6870 54.9 49.4 47.2 47.3 42.8 37.4 34.4 29.9 22.8 19.3 14.6 %Complete 84.3 99.4 99.6 99.1 100.0 99.9 99.8 99.9 99.9 100.0 99.2 4.06 3.74 2.98 2.14 1.86 1.67 1.66 1.55 1.42 1.33 1.22 63655 Reflections read from INFL file ../DATA/jia_infl.sca 33317 Unique reflections, highest resolution 2.502 Angstroms Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.7 - 3.5 - 3.3 - 3.1 - 2.9 - 2.7 - 2.50 N(data) 989 1435 1824 3995 2175 1861 2360 2983 3877 5068 6750 52.7 47.6 46.9 45.3 42.1 36.7 32.2 28.0 20.9 18.3 13.8 %Complete 87.4 99.4 99.8 99.6 99.9 99.8 99.9 99.9 99.9 99.9 99.7 2.28 2.18 1.83 1.32 1.19 1.11 1.10 1.08 1.02 1.01 0.95 Correlation coefficients (%) between signed anomalous differences Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.7 - 3.5 - 3.3 - 3.1 - 2.9 - 2.7 - 2.50 LREM/HREM 64.2 57.2 48.8 40.3 31.7 27.7 27.3 21.3 15.7 12.0 6.6 LREM/PEAK 62.5 56.1 48.6 42.5 30.3 27.1 26.9 24.8 17.9 14.3 12.7 LREM/INFL 62.4 54.4 49.4 40.3 28.6 26.0 25.4 22.8 17.1 8.9 7.6 HREM/PEAK 95.9 95.7 93.3 88.7 83.7 80.7 77.1 70.9 63.8 54.5 47.3 HREM/INFL 92.0 89.8 86.8 77.9 72.3 67.0 62.8 53.4 47.4 41.7 31.6 PEAK/INFL 93.0 91.3 88.9 82.7 74.4 72.6 67.1 59.2 53.1 45.9 38.1 For zero signal and should be about 0.80 29328 Reflections written to file jia_fa.hkl for input to SHELXD/E File jia_fa.ins written for input to SHELXD: TITL jia_fa.ins MAD in C2221 CELL 0.98000 96.00 120.00 166.13 90.00 90.00 90.00 LATT -7 SYMM -X, -Y, 1/2+Z SYMM -X, Y, 1/2-Z SYMM X, -Y, -Z SFAC SE UNIT 256 SHEL 999 3.0 PATS FIND 8 MIND -1.5 -0.1 NTRY 10 SEED 1 HKLF 3 END ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXC for jia finished at 16:06:35 on 31 Mar 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD-2006/3 - MACROMOLECULAR DIRECT METHODS - FORTRAN-95 VERSION + + Copyright (C) George M. Sheldrick 2000-2006 + + jia_fa started at 16:06:35 on 31 Mar 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and process reflection data 17436 unique data; R(int) = 0.000; R(sigma) = 0.427; Mean|E^2-1| = 0.865 ============================================================================= SHEL dmax 999.00 dmin 3.00 MIND mdis -1.500 mdeq -0.100 FRES res 2.5 SEED nrand 1 PATS np 100 npt 99999 nf 5 PSMF pres 2.5 psfac 0.340 FIND na 8 ncy 20 DSUL nss 0 dss 2.060 TANG ftan -0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.0 ESEL Emin 1.500 dlim 1.000 WEED fro 0.000 TEST CCmin 10.00 delCC 99.00 CCWT g 0.000 NTRY ntry 10 ============================================================================= 2249 E > 1.500, average of 98.8 TPR for each phase, = 0.600 ----------------------------------------------------------------------------- Fourier grid = 128 x 128 x 37 -0.007 <= z <= 0.257 PSUM 30.97 PSMF Peaks: 84 80 76 73 69 63 58 48 34 25 24 23 23 23 22 22 Try 1:20 Peaks 99 97 93 87 87 84 84 80 11 9 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 1, CC All/Weak 54.60 / 39.19, best 54.60 / 39.19, best PATFOM 0.00 PATFOM 27.27 ----------------------------------------------------------------------------- PSUM 38.38 PSMF Peaks: 86 86 79 66 66 64 62 55 31 31 30 29 27 25 25 24 Try 2:20 Peaks 99 97 93 87 87 84 84 80 11 9 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 2, CC All/Weak 54.60 / 39.19, best 54.60 / 39.19, best PATFOM 27.27 PATFOM 27.27 ----------------------------------------------------------------------------- PSUM 40.52 PSMF Peaks: 84 77 75 69 65 63 53 47 44 42 29 26 25 25 24 24 Try 3:20 Peaks 99 98 93 88 87 84 83 81 18 11 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 3, CC All/Weak 54.75 / 39.32, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 27.27 ----------------------------------------------------------------------------- PSUM 33.91 PSMF Peaks: 124 86 73 59 51 40 39 37 33 32 30 30 30 29 28 26 Try 4:20 Peaks 99 92 91 90 86 83 68 48 44 39 36 R = 0.416, Min.fun. = 0.432, = 0.428, Ra = 0.354 Try 4, CC All/Weak 38.38 / 21.69, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 9.08 ----------------------------------------------------------------------------- PSUM 22.84 PSMF Peaks: 101 39 39 36 35 34 34 33 32 31 30 30 30 30 30 30 Try 5:20 Peaks 99 87 61 60 51 49 48 47 44 39 34 R = 0.412, Min.fun. = 0.492, = 0.364, Ra = 0.418 Try 5, CC All/Weak 40.91 / 27.36, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 6.61 ----------------------------------------------------------------------------- PSUM 31.03 PSMF Peaks: 85 84 77 71 59 57 57 56 41 37 30 30 26 26 25 24 Try 6:20 Peaks 99 98 93 88 87 84 83 81 18 11 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 6, CC All/Weak 54.75 / 39.32, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 27.27 ----------------------------------------------------------------------------- PSUM 29.36 PSMF Peaks: 101 88 76 69 65 58 57 55 28 23 22 22 21 21 20 20 Try 7:20 Peaks 99 98 93 88 87 84 83 81 18 11 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 7, CC All/Weak 54.75 / 39.32, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 27.27 ----------------------------------------------------------------------------- PSUM 47.18 PSMF Peaks: 89 85 83 82 71 53 52 49 23 23 23 22 21 21 21 20 Try 8:20 Peaks 99 98 93 88 87 84 83 81 18 11 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 8, CC All/Weak 54.75 / 39.32, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 27.27 ----------------------------------------------------------------------------- PSUM 41.24 PSMF Peaks: 89 75 72 72 65 63 60 57 20 19 19 18 18 16 16 16 Try 9:20 Peaks 99 97 93 87 87 84 83 80 11 8 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 9, CC All/Weak 54.60 / 39.19, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 27.27 ----------------------------------------------------------------------------- PSUM 32.03 PSMF Peaks: 101 71 63 59 58 58 57 53 53 44 44 33 27 27 27 26 Try 10:20 Peaks 99 97 93 87 87 84 84 80 11 9 6 R = 0.302, Min.fun. = 0.340, = 0.526, Ra = 0.269 Try 10, CC All/Weak 54.60 / 39.19, best 54.75 / 39.32, best PATFOM 27.27 PATFOM 27.27 ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Data input and E-values 0.6 - Generate TPR 5.4 - PATS 11.2 - Full symmetry PSMF 3.1 - FIND 0.0 - PLOP 0.0 - GROP 21.6 - All FFTs 4.3 - All peak-searches 0.0 - Rest ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD finished at 16:07:23 Total time: 46.45 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2006/3 + + Copyright (C) George M. Sheldrick 2001-6 + + Started at 16:07:23 on 31 Mar 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXE has following modes of action (xx and yy are filename stems): shelxe xx [reads xx.hkl and xx.ins, phases from atoms] shelxe xx yy [normal mode: reads xx.hkl, yy.hkl, yy.res] shelxe xx.phi [reads xx.phi, xx.hkl, xx.ins] shelxe xx.fcf [reads only xx.fcf] shelxe xx.phi yy [reads xx.phi, xx.hkl, xx.ins, yy.hkl] shelxe xx.fcf yy [reads xx.fcf, yy.hkl, yy.res] xx.hkl contains native data, yy.hkl contains FA and alpha and should have been created using SHELXC or XPREP. xx.phi has .phs format but only the starting phases are read from it; if a .phi file is read, the cell and symmetry are read from xx.ins and the native F-values are read from xx.hkl. xx.fcf (from a SHELXL structure refinement) provides cell, symmetry and starting phases. The output phases are written to xx.phs, the log file is written to xx.lst and, if -b is set, improved substructure phases are output to xx.pha and revised heavy atoms to xx.hat. The first two modes provide density modification starting from atoms or phases, the third and fourth modes are for phase extension, the fifth is an inverse cross-Fourier for finding heavy atoms for a second derivative with the same origin as the first, and the last mode is useful to confirm the heavy atom substructure from the final refined phases. For these last two modes, the phases for the inverse Fourier are phi(nat)-alpha, where phi(nat) may be refined (-m etc.) and alpha is taken from yy.hkl. SHELXE normally requires a few command line switches, e.g. shelxe xx yy -m20 -s0.45 -h8 -b would do 20 cycles density modification with a solvent content of 0.45, phasing from the first 8 heavy atoms in the yy.res file assuming that they are also present in the native structure (-h8) and then use the modified density to generate improved heavy atoms (-b). The switch -i may be added to invert the substructure (and if necessary the space group), this writes xx_i.phs instead of xx.phs etc., and so may be run in parallel. The new switch -e may be used to extrapolate the data to the specified resolution (the 'free lunch algorithm'); -e1.0 can produce spectacular results, but since a large number of cycles is required (-m400) and the 'contrast' and 'connectivity' become unreliable, it is best to establish the substructure enantiomorph without -e first. The current values of all parameters are output at the start of the shelxe output, the default values will rarely need changing. Please cite: G.M. Sheldrick (2002), "Macromolecular phasing with SHELXE", Z. Kristallogr. 217, 644-650 whenever SHELXE proves useful. ============================================================================== Cell, symmetry and heavy atoms from: jia_fa.res DelF from: jia_fa.hkl Native data from: jia.hkl Listing file: jia.lst Phase output file: jia.phs Summary of parameters to be employed: -f NOT SET: read intensity not F from native .hkl file -i NOT SET: no structure inversion -n NOT SET: resolve 2-fold ambiguity if SAD or SIR -h NOT SET: heavy atoms not present in native -b NOT SET: do not output revised heavy atom sites and phases -z NOT SET: sharpen density maps -e NOT SET: fill in missing data up to maximum resolution + 0.2 Angstroms -d 0.000 high resolution limit to be applied to input data -m 20 cycles of density modification -j 5 output pseudo-free CC before every Nth cycle -s 0.600 solvent fraction -c 0.400 fraction of pixels in crossover region -g 1.100 solvent gamma flipping factor -v 1.500 low density reduction factor -w 0.200 weight for retained experimental phases -r 3.00 map resolution (multiplies maximum indices) -l 2 space for 2000000 reflections 11 heavy atoms read from .res file 29328 reflections read from file jia_fa.hkl 74884 reflections read from file jia.hkl Maximum resolution of native data = 1.902 Angstroms 186 reflections with d > 2.102 and 0 in range 2.102 > d > 2.102 added Fourier grid = 256 x 256 x 66 0.000 <= z <= 0.250 92 point spherical net set up with radius 2.42A 8 extra Fourier layers will be generated Overall CC between Eobs (from delF) and Ecalc (from heavy atoms) = 39.02% = 0.167 for initial phases = 0.206, Contrast = 0.072, Connect. = 0.829 for dens.mod. cycle 1 = 0.247, Contrast = 0.246, Connect. = 0.881 for dens.mod. cycle 2 = 0.299, Contrast = 0.449, Connect. = 0.906 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.919 for dens.mod. cycle 4 Pseudo-free CC = 61.23 % = 0.300, Contrast = 0.698, Connect. = 0.931 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.938 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.943 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.946 for dens.mod. cycle 8 = 0.300, Contrast = 0.888, Connect. = 0.949 for dens.mod. cycle 9 Pseudo-free CC = 69.89 % = 0.300, Contrast = 0.907, Connect. = 0.951 for dens.mod. cycle 10 = 0.300, Contrast = 0.923, Connect. = 0.952 for dens.mod. cycle 11 = 0.300, Contrast = 0.934, Connect. = 0.953 for dens.mod. cycle 12 = 0.300, Contrast = 0.944, Connect. = 0.953 for dens.mod. cycle 13 = 0.300, Contrast = 0.951, Connect. = 0.953 for dens.mod. cycle 14 Pseudo-free CC = 73.54 % = 0.300, Contrast = 0.957, Connect. = 0.954 for dens.mod. cycle 15 = 0.300, Contrast = 0.962, Connect. = 0.954 for dens.mod. cycle 16 = 0.300, Contrast = 0.967, Connect. = 0.954 for dens.mod. cycle 17 = 0.300, Contrast = 0.970, Connect. = 0.954 for dens.mod. cycle 18 = 0.300, Contrast = 0.974, Connect. = 0.954 for dens.mod. cycle 19 = 0.300, Contrast = 0.977, Connect. = 0.954 for dens.mod. cycle 20 Mean weight and estimated mapCC as a function of resolution d inf - 4.14 - 3.28 - 2.86 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.98 - 1.91 0.711 0.732 0.718 0.717 0.718 0.714 0.707 0.682 0.669 0.632 0.890 0.903 0.901 0.910 0.921 0.920 0.915 0.905 0.908 0.880 N 7536 7537 7569 7444 7564 7387 7930 7214 7483 7220 Pseudo-free CC = 75.62 % ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:10:44 Total time: 198.60 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2006/3 + + Copyright (C) George M. Sheldrick 2001-6 + + Started at 16:10:44 on 31 Mar 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXE has following modes of action (xx and yy are filename stems): shelxe xx [reads xx.hkl and xx.ins, phases from atoms] shelxe xx yy [normal mode: reads xx.hkl, yy.hkl, yy.res] shelxe xx.phi [reads xx.phi, xx.hkl, xx.ins] shelxe xx.fcf [reads only xx.fcf] shelxe xx.phi yy [reads xx.phi, xx.hkl, xx.ins, yy.hkl] shelxe xx.fcf yy [reads xx.fcf, yy.hkl, yy.res] xx.hkl contains native data, yy.hkl contains FA and alpha and should have been created using SHELXC or XPREP. xx.phi has .phs format but only the starting phases are read from it; if a .phi file is read, the cell and symmetry are read from xx.ins and the native F-values are read from xx.hkl. xx.fcf (from a SHELXL structure refinement) provides cell, symmetry and starting phases. The output phases are written to xx.phs, the log file is written to xx.lst and, if -b is set, improved substructure phases are output to xx.pha and revised heavy atoms to xx.hat. The first two modes provide density modification starting from atoms or phases, the third and fourth modes are for phase extension, the fifth is an inverse cross-Fourier for finding heavy atoms for a second derivative with the same origin as the first, and the last mode is useful to confirm the heavy atom substructure from the final refined phases. For these last two modes, the phases for the inverse Fourier are phi(nat)-alpha, where phi(nat) may be refined (-m etc.) and alpha is taken from yy.hkl. SHELXE normally requires a few command line switches, e.g. shelxe xx yy -m20 -s0.45 -h8 -b would do 20 cycles density modification with a solvent content of 0.45, phasing from the first 8 heavy atoms in the yy.res file assuming that they are also present in the native structure (-h8) and then use the modified density to generate improved heavy atoms (-b). The switch -i may be added to invert the substructure (and if necessary the space group), this writes xx_i.phs instead of xx.phs etc., and so may be run in parallel. The new switch -e may be used to extrapolate the data to the specified resolution (the 'free lunch algorithm'); -e1.0 can produce spectacular results, but since a large number of cycles is required (-m400) and the 'contrast' and 'connectivity' become unreliable, it is best to establish the substructure enantiomorph without -e first. The current values of all parameters are output at the start of the shelxe output, the default values will rarely need changing. Please cite: G.M. Sheldrick (2002), "Macromolecular phasing with SHELXE", Z. Kristallogr. 217, 644-650 whenever SHELXE proves useful. ============================================================================== Cell, symmetry and heavy atoms from: jia_fa.res DelF from: jia_fa.hkl Native data from: jia.hkl Listing file: jia_i.lst Phase output file: jia.phs Summary of parameters to be employed: -f NOT SET: read intensity not F from native .hkl file -i invert HA structure (and space group) -n NOT SET: resolve 2-fold ambiguity if SAD or SIR -h NOT SET: heavy atoms not present in native -b NOT SET: do not output revised heavy atom sites and phases -z NOT SET: sharpen density maps -e NOT SET: fill in missing data up to maximum resolution + 0.2 Angstroms -d 0.000 high resolution limit to be applied to input data -m 20 cycles of density modification -j 5 output pseudo-free CC before every Nth cycle -s 0.600 solvent fraction -c 0.400 fraction of pixels in crossover region -g 1.100 solvent gamma flipping factor -v 1.500 low density reduction factor -w 0.200 weight for retained experimental phases -r 3.00 map resolution (multiplies maximum indices) -l 2 space for 2000000 reflections 11 heavy atoms read from .res file 29328 reflections read from file jia_fa.hkl 74884 reflections read from file jia.hkl Maximum resolution of native data = 1.902 Angstroms 186 reflections with d > 2.102 and 0 in range 2.102 > d > 2.102 added Fourier grid = 256 x 256 x 66 0.000 <= z <= 0.250 92 point spherical net set up with radius 2.42A 8 extra Fourier layers will be generated Overall CC between Eobs (from delF) and Ecalc (from heavy atoms) = 39.02% = 0.167 for initial phases = 0.199, Contrast = 0.047, Connect. = 0.763 for dens.mod. cycle 1 = 0.222, Contrast = 0.144, Connect. = 0.831 for dens.mod. cycle 2 = 0.239, Contrast = 0.167, Connect. = 0.839 for dens.mod. cycle 3 = 0.249, Contrast = 0.177, Connect. = 0.843 for dens.mod. cycle 4 Pseudo-free CC = 39.54 % = 0.258, Contrast = 0.223, Connect. = 0.855 for dens.mod. cycle 5 = 0.273, Contrast = 0.243, Connect. = 0.861 for dens.mod. cycle 6 = 0.294, Contrast = 0.295, Connect. = 0.871 for dens.mod. cycle 7 = 0.299, Contrast = 0.347, Connect. = 0.880 for dens.mod. cycle 8 = 0.300, Contrast = 0.401, Connect. = 0.888 for dens.mod. cycle 9 Pseudo-free CC = 52.15 % = 0.300, Contrast = 0.449, Connect. = 0.894 for dens.mod. cycle 10 = 0.300, Contrast = 0.492, Connect. = 0.900 for dens.mod. cycle 11 = 0.300, Contrast = 0.527, Connect. = 0.905 for dens.mod. cycle 12 = 0.300, Contrast = 0.558, Connect. = 0.908 for dens.mod. cycle 13 = 0.300, Contrast = 0.581, Connect. = 0.911 for dens.mod. cycle 14 Pseudo-free CC = 58.12 % = 0.300, Contrast = 0.602, Connect. = 0.914 for dens.mod. cycle 15 = 0.300, Contrast = 0.618, Connect. = 0.915 for dens.mod. cycle 16 = 0.300, Contrast = 0.632, Connect. = 0.917 for dens.mod. cycle 17 = 0.300, Contrast = 0.643, Connect. = 0.918 for dens.mod. cycle 18 = 0.300, Contrast = 0.654, Connect. = 0.920 for dens.mod. cycle 19 = 0.300, Contrast = 0.662, Connect. = 0.921 for dens.mod. cycle 20 Mean weight and estimated mapCC as a function of resolution d inf - 4.14 - 3.28 - 2.86 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.98 - 1.91 0.502 0.551 0.558 0.557 0.557 0.578 0.570 0.534 0.528 0.514 0.729 0.767 0.782 0.792 0.810 0.837 0.824 0.796 0.796 0.783 N 7536 7537 7569 7444 7564 7387 7930 7214 7483 7220 Pseudo-free CC = 60.05 % ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:14:14 Total time: 199.59 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++