++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 13:34:24 on 15 Dec 2020 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: I4_p9 I4_p9_fa -h -a5 -s0.6 -e1.2 Cell, symmetry and heavy atoms from: I4_p9_fa.res FA and alpha from I4_p9_fa.hkl Native data from I4_p9.hkl Listing output to I4_p9.lst Phases output to I4_p9.phs Revised heavy atom sites output to I4_p9.hat Revised heavy atom phases output to I4_p9.pha Poly-Ala trace output to I4_p9.pdb Summary of parameters to be employed: -a 5 global autotracing cycles -b 5.0 extra B for revised heavy atom sites -B unset just build single beta-strands -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e 1.200 high resolution limit for data extrapolation -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -h heavy atoms present in native - use all with occ > 0.2 -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -n unset do not apply NCS -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.600 solvent fraction -S 2.42 radius of sphere of influence -t 1.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms -z 0 read heavy atoms from .res Space group: I 4 Allowed origin shift code: 8 7 atoms read from file I4_p9_fa.res Trimmed to 3 atoms with occupancy > 0.2 16206 Reflections read from file I4_p9_fa.hkl 21557 Reflections read from file I4_p9.hkl 21557 Unique data, highest resolution = 1.744 Angstroms Anisotropic scaling: intensities multiplied by -0.000103h^2 -0.000103k^2 +0.003717l^2 +0.000000kl +0.000000hl +0.000000hk 11 Reflections with d > 1.944 and 44093 in range 1.944 > d > 1.200 added Density sharpening factor set to 1.13 Fourier grid = 256 x 256 x 28 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.746 Overall CC between Eobs (from delF) and Ecalc (from heavy atoms) = 44.88% = 0.344 for phases from phiT = phiA + alpha = 0.442 after including heavy atoms = 0.277, Contrast = 0.070, Connect. = 0.493 for dens.mod. cycle 1 = 0.283, Contrast = 0.174, Connect. = 0.537 for dens.mod. cycle 2 = 0.289, Contrast = 0.179, Connect. = 0.535 for dens.mod. cycle 3 = 0.292, Contrast = 0.180, Connect. = 0.531 for dens.mod. cycle 4 = 0.294, Contrast = 0.182, Connect. = 0.530 for dens.mod. cycle 5 = 0.295, Contrast = 0.184, Connect. = 0.531 for dens.mod. cycle 6 = 0.295, Contrast = 0.186, Connect. = 0.531 for dens.mod. cycle 7 = 0.295, Contrast = 0.189, Connect. = 0.533 for dens.mod. cycle 8 = 0.295, Contrast = 0.191, Connect. = 0.534 for dens.mod. cycle 9 = 0.295, Contrast = 0.196, Connect. = 0.536 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3 heavy atoms with Occ*Z > 10.20 added to NOGO map 2287 peaks > 0.5 sigma used to seed fragment search Space for about 168 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.271 1.284 0.544 0.658 0.800 0.600 N 1.040 B: 10 2.517 1.408 -0.034 0.131 0.889 0.333 C 1.099 6 1.752 1.237 0.349 0.450 0.800 0.400 N 0.618 ? 9 1.733 1.325 0.139 0.397 0.500 0.500 CB 0.905 ? 6 1.629 1.182 -0.012 0.774 0.800 0.800 N 0.612 ? C: 10 3.610 1.310 0.298 0.330 0.889 0.444 CA 0.959 D: 14 3.432 1.251 0.205 0.294 0.846 0.308 CB 0.940 E: 12 3.270 1.171 0.247 0.285 0.818 0.273 N 1.052 F: 6 3.963 1.253 0.551 0.750 0.800 0.600 CB 0.912 G: 14 5.475 1.336 0.430 0.514 0.769 0.462 CB 1.019 H: 8 3.021 1.269 0.261 0.495 0.857 0.429 CB 0.836 6 1.494 1.161 0.293 0.424 0.600 0.400 CB 0.803 ? I: 9 3.407 1.206 0.372 0.464 0.875 0.250 N 0.863 J: 8 3.812 1.325 0.498 0.279 0.857 0.429 CA 1.087 9 1.503 1.279 0.049 0.271 0.875 0.375 C 0.587 ? K: 8 2.278 1.196 0.039 0.359 0.857 0.429 CA 0.942 L: 9 2.207 1.242 0.184 0.324 0.875 0.750 CB 0.736 M: 8 2.110 1.149 0.354 0.340 0.714 0.429 C 0.854 N: 10 3.160 1.403 0.377 0.394 0.667 0.556 CB 0.916 6 1.915 1.060 0.366 0.354 0.800 0.600 C 0.866 ? O: 6 3.289 1.291 0.439 0.595 0.800 0.600 N 0.904 50 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 14 E: 6 F: 6 CC for partial structure against native data = 2.54 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.113, Connect. = 0.505 for dens.mod. cycle 1 = 0.295, Contrast = 0.133, Connect. = 0.497 for dens.mod. cycle 2 = 0.295, Contrast = 0.148, Connect. = 0.509 for dens.mod. cycle 3 = 0.295, Contrast = 0.159, Connect. = 0.516 for dens.mod. cycle 4 = 0.295, Contrast = 0.171, Connect. = 0.523 for dens.mod. cycle 5 = 0.295, Contrast = 0.176, Connect. = 0.526 for dens.mod. cycle 6 = 0.295, Contrast = 0.184, Connect. = 0.531 for dens.mod. cycle 7 = 0.295, Contrast = 0.187, Connect. = 0.533 for dens.mod. cycle 8 = 0.295, Contrast = 0.195, Connect. = 0.537 for dens.mod. cycle 9 = 0.295, Contrast = 0.199, Connect. = 0.539 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3 heavy atoms with Occ*Z > 10.20 added to NOGO map 2279 peaks > 0.5 sigma used to seed fragment search Space for about 168 unique residues taking solvent into account 257 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.583 1.647 0.363 0.448 1.000 0.444 CB 1.187 B: 8 4.193 1.556 0.093 0.321 0.857 0.429 CB 1.324 C: 6 4.152 1.523 0.399 0.354 0.800 0.600 C 1.276 D: 16 8.477 1.544 0.536 0.347 0.933 0.400 CB 1.167 E: 12 3.804 1.329 0.480 0.431 0.818 0.364 CB 0.766 F: 8 4.444 1.272 0.071 0.747 1.000 0.714 C 0.989 G: 9 4.045 1.363 0.587 0.298 0.750 0.500 C 1.104 H: 6 2.743 1.250 0.360 0.554 0.800 0.600 CB 0.855 6 0.914 1.287 0.119 0.330 0.400 0.400 CB 0.855 ? I: 10 4.297 1.384 0.350 0.353 0.778 0.222 CA 1.157 8 1.413 1.319 0.504 0.302 0.571 0.286 CB 0.588 ? J: 8 2.001 1.375 0.477 0.210 0.429 0.286 N 1.223 K: 9 4.531 1.372 0.425 0.623 1.000 0.500 CB 0.730 L: 20 3.513 1.287 0.485 0.214 0.632 0.421 CB 0.934 M: 11 2.272 1.171 0.294 0.297 0.900 0.500 CB 0.661 N: 7 2.564 1.199 0.187 0.426 0.833 0.333 CB 0.953 Using tripeptides from previous cycle as seeds O: 9 2.424 1.425 0.359 0.154 0.625 0.375 C 1.082 P: 6 3.348 1.353 0.501 0.357 0.800 0.400 CA 1.075 63 residues left after pruning, divided into chains as follows: A: 8 B: 16 C: 9 D: 9 E: 8 F: 7 G: 6 CC for partial structure against native data = 3.57 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.295, Contrast = 0.130, Connect. = 0.515 for dens.mod. cycle 1 = 0.295, Contrast = 0.136, Connect. = 0.497 for dens.mod. cycle 2 = 0.295, Contrast = 0.156, Connect. = 0.509 for dens.mod. cycle 3 = 0.295, Contrast = 0.169, Connect. = 0.518 for dens.mod. cycle 4 = 0.295, Contrast = 0.175, Connect. = 0.523 for dens.mod. cycle 5 = 0.295, Contrast = 0.186, Connect. = 0.529 for dens.mod. cycle 6 = 0.295, Contrast = 0.189, Connect. = 0.530 for dens.mod. cycle 7 = 0.295, Contrast = 0.200, Connect. = 0.537 for dens.mod. cycle 8 = 0.295, Contrast = 0.199, Connect. = 0.537 for dens.mod. cycle 9 = 0.295, Contrast = 0.211, Connect. = 0.544 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3 heavy atoms with Occ*Z > 10.20 added to NOGO map 2286 peaks > 0.5 sigma used to seed fragment search Space for about 168 unique residues taking solvent into account 248 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 9.102 1.708 0.485 0.275 0.700 0.300 CB 1.479 B: 7 4.231 1.572 0.275 0.363 0.833 0.667 CB 1.198 C: 12 5.283 1.467 0.579 0.296 0.818 0.636 CB 1.057 D: 6 3.836 1.319 0.604 0.449 0.800 0.600 CB 1.069 E: 10 3.455 1.286 0.394 0.282 0.889 0.333 CA 0.924 F: 9 3.426 1.396 0.378 0.280 0.875 0.375 CB 0.922 G: 16 3.927 1.343 0.486 0.209 0.733 0.333 CB 0.977 13 residues pruned to eliminate duplicates H: 7 2.932 1.366 0.064 0.432 0.833 0.500 CA 1.060 I: 9 2.750 1.312 0.078 0.390 0.750 0.500 CA 1.031 J: 15 3.431 1.286 0.836 0.159 0.643 0.357 CB 0.916 K: 7 2.488 1.289 0.219 0.276 0.833 0.833 N 0.999 L: 10 3.019 1.165 0.087 0.540 0.889 0.333 C 0.859 M: 8 2.701 1.200 0.159 0.347 1.000 0.429 CA 0.867 N: 6 2.446 1.359 0.203 0.293 0.800 0.400 CB 1.055 O: 6 2.084 1.003 -0.150 0.849 1.000 0.800 CA 0.810 P: 6 2.524 1.150 0.905 0.299 0.800 0.400 CB 0.806 6 1.965 1.143 0.418 0.470 0.800 0.600 C 0.699 ? Using tripeptides from previous cycle as seeds Q: 10 3.155 1.376 0.595 0.219 0.667 0.333 CA 1.000 6 0.713 1.514 -0.261 0.356 0.600 0.400 CB 0.555 ? 70 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 24 E: 12 F: 8 G: 6 CC for partial structure against native data = 5.17 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.295, Contrast = 0.139, Connect. = 0.524 for dens.mod. cycle 1 = 0.295, Contrast = 0.140, Connect. = 0.499 for dens.mod. cycle 2 = 0.295, Contrast = 0.162, Connect. = 0.514 for dens.mod. cycle 3 = 0.295, Contrast = 0.179, Connect. = 0.525 for dens.mod. cycle 4 = 0.295, Contrast = 0.182, Connect. = 0.528 for dens.mod. cycle 5 = 0.295, Contrast = 0.204, Connect. = 0.542 for dens.mod. cycle 6 = 0.295, Contrast = 0.211, Connect. = 0.547 for dens.mod. cycle 7 = 0.295, Contrast = 0.222, Connect. = 0.554 for dens.mod. cycle 8 = 0.295, Contrast = 0.217, Connect. = 0.551 for dens.mod. cycle 9 = 0.295, Contrast = 0.242, Connect. = 0.567 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3 heavy atoms with Occ*Z > 10.20 added to NOGO map 2278 peaks > 0.5 sigma used to seed fragment search Space for about 168 unique residues taking solvent into account 248 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 5.979 1.744 0.508 0.385 0.600 0.500 CB 1.353 B: 10 5.227 1.602 0.233 0.355 0.889 0.444 CB 1.160 C: 8 4.612 1.498 0.358 0.374 0.857 0.714 C 1.143 6 1.862 1.686 -0.221 0.216 0.800 0.400 CB 1.107 ? D: 9 2.848 1.450 0.196 0.282 0.750 0.500 CB 0.989 E: 6 2.530 1.525 -0.324 0.496 1.000 0.800 CB 1.101 F: 10 4.821 1.476 0.439 0.213 0.778 0.667 C 1.364 G: 6 2.341 1.341 0.546 0.289 0.800 0.400 CB 0.800 H: 8 3.051 1.179 0.726 0.404 1.000 0.429 CB 0.627 I: 7 4.993 1.202 0.575 0.778 1.000 1.000 CA 0.842 6 1.580 1.512 0.165 0.100 0.600 0.600 CA 1.114 ? J: 17 3.173 1.398 0.427 0.252 0.625 0.500 CB 0.846 6 residues pruned to eliminate duplicates K: 10 3.156 1.186 0.550 0.361 0.889 0.444 CB 0.749 7 1.493 1.359 0.469 0.315 0.667 0.500 CB 0.562 ? 12 1.908 1.363 0.203 0.225 0.545 0.364 CB 0.888 ? 7 1.524 1.408 0.058 0.243 0.500 0.167 CB 1.124 ? 6 1.217 1.138 0.567 0.100 0.800 0.400 C 0.636 ? L: 6 3.621 1.247 0.296 0.700 0.800 0.800 N 1.044 9 1.884 1.451 -0.109 0.063 0.750 0.500 CB 1.219 ? M: 9 3.679 1.466 0.230 0.319 0.750 0.500 CB 1.174 N: 7 2.573 1.344 0.566 0.305 0.667 0.500 CB 0.930 Using tripeptides from previous cycle as seeds O: 19 8.474 1.746 0.471 0.324 0.778 0.444 CB 1.213 11 residues pruned to eliminate duplicates 71 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 6 D: 8 E: 7 F: 6 G: 7 H: 19 CC for partial structure against native data = 4.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.295, Contrast = 0.142, Connect. = 0.528 for dens.mod. cycle 1 = 0.295, Contrast = 0.140, Connect. = 0.501 for dens.mod. cycle 2 = 0.295, Contrast = 0.161, Connect. = 0.515 for dens.mod. cycle 3 = 0.295, Contrast = 0.169, Connect. = 0.520 for dens.mod. cycle 4 = 0.295, Contrast = 0.192, Connect. = 0.535 for dens.mod. cycle 5 = 0.295, Contrast = 0.199, Connect. = 0.540 for dens.mod. cycle 6 = 0.295, Contrast = 0.217, Connect. = 0.552 for dens.mod. cycle 7 = 0.295, Contrast = 0.215, Connect. = 0.550 for dens.mod. cycle 8 = 0.295, Contrast = 0.240, Connect. = 0.567 for dens.mod. cycle 9 = 0.295, Contrast = 0.237, Connect. = 0.565 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3 heavy atoms with Occ*Z > 10.20 added to NOGO map 2252 peaks > 0.5 sigma used to seed fragment search Space for about 168 unique residues taking solvent into account 248 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 3.932 1.480 0.231 0.252 0.588 0.294 CB 1.184 B: 14 8.498 1.849 0.696 0.301 0.615 0.308 CB 1.524 C: 16 3.238 1.327 0.441 0.173 0.600 0.400 CA 1.084 D: 8 3.598 1.527 0.378 0.416 0.714 0.429 CB 0.988 E: 8 3.736 1.381 0.641 0.530 0.571 0.286 CA 1.059 F: 9 3.603 1.382 0.427 0.304 0.750 0.375 N 1.071 G: 8 10.788 1.578 0.493 0.759 1.000 0.857 CA 1.375 H: 8 4.159 1.202 0.248 0.536 1.000 0.571 N 1.011 I: 7 3.839 1.448 0.068 0.589 0.833 0.667 C 1.118 J: 6 2.446 1.343 0.325 0.494 0.800 0.400 CB 0.773 K: 7 2.271 1.187 0.171 0.288 0.833 0.500 N 1.016 9 1.278 1.257 0.550 0.178 0.500 0.125 CB 0.684 ? Using tripeptides from previous cycle as seeds L: 14 4.483 1.541 0.265 0.141 0.769 0.385 CB 1.293 M: 7 3.239 1.186 0.163 0.479 1.000 0.500 N 0.978 82 residues left after pruning, divided into chains as follows: A: 18 B: 14 C: 13 D: 8 E: 8 F: 8 G: 6 H: 7 CC for partial structure against native data = 8.03 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 5 used as input for final density modification = 0.295, Contrast = 0.153, Connect. = 0.530 for dens.mod. cycle 1 = 0.297, Contrast = 0.150, Connect. = 0.508 for dens.mod. cycle 2 = 0.304, Contrast = 0.175, Connect. = 0.544 for dens.mod. cycle 3 = 0.302, Contrast = 0.255, Connect. = 0.600 for dens.mod. cycle 4 = 0.307, Contrast = 0.240, Connect. = 0.596 for dens.mod. cycle 5 = 0.305, Contrast = 0.266, Connect. = 0.611 for dens.mod. cycle 6 = 0.309, Contrast = 0.271, Connect. = 0.617 for dens.mod. cycle 7 = 0.308, Contrast = 0.284, Connect. = 0.623 for dens.mod. cycle 8 = 0.311, Contrast = 0.301, Connect. = 0.636 for dens.mod. cycle 9 = 0.311, Contrast = 0.308, Connect. = 0.639 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.82 - 3.02 - 2.63 - 2.39 - 2.21 - 2.08 - 1.98 - 1.89 - 1.81 - 1.75 0.499 0.368 0.473 0.476 0.533 0.463 0.439 0.428 0.497 0.599 0.673 0.464 0.614 0.648 0.720 0.647 0.640 0.650 0.742 0.833 N 2172 2153 2174 2129 2262 2141 2064 2233 2385 1844 Estimated mean FOM = 0.476 Pseudo-free CC = 50.90 % Anomalous density (in sigma units) at initial heavy atom sites Site x y z occ*Z density 1 0.3203 0.6128 0.1937 34.0000 79.41 2 0.2381 0.6864 -0.2791 29.0564 66.82 3 0.2061 0.6648 -0.2122 26.1970 59.52 Site x y z h(sig) near old near new 1 0.3201 0.6128 0.1932 79.5 1/0.03 23/1.75 22/1.76 14/1.89 5/2.26 2 0.2380 0.6861 -0.2782 66.9 2/0.04 28/1.78 27/1.84 25/1.85 20/1.90 3 0.2064 0.6648 -0.2133 59.3 3/0.05 24/1.81 7/2.25 8/2.35 28/3.65 4 0.2370 0.6828 -0.2132 -9.1 2/2.18 2/2.15 24/2.28 28/2.52 27/2.54 5 0.3199 0.6117 0.1236 -8.9 1/2.28 9/1.67 1/2.26 23/2.66 22/2.86 6 0.3202 0.6133 0.2647 -8.4 1/2.30 13/1.51 1/2.32 22/2.93 14/2.97 7 0.2069 0.6661 -0.2824 -7.8 3/2.29 3/2.25 28/2.90 24/3.00 20/3.26 8 0.2059 0.6640 -0.1409 -7.6 3/2.32 11/1.33 3/2.35 24/2.82 21/4.47 9 0.3200 0.6125 0.0722 -7.1 1/3.94 5/1.67 1/3.93 23/4.14 22/4.28 10 0.2384 0.6857 0.2309 -6.9 1/12.55 26/2.50 32/4.43 31/5.07 19/9.89 11 0.2056 0.6635 -0.0999 -6.8 3/3.65 8/1.33 3/3.69 24/3.94 21/4.58 12 0.3200 0.6129 0.4771 -6.7 1/9.20 15/2.88 13/5.39 30/6.69 6/6.90 13 0.3205 0.6131 0.3113 -6.7 1/3.82 6/1.51 1/3.83 22/4.25 14/4.28 14 0.3292 0.6266 0.1923 -6.4 1/1.87 1/1.89 22/2.73 6/2.97 5/3.00 15 0.3193 0.6126 0.5659 -5.9 1/12.09 12/2.88 30/3.80 18/5.97 13/8.27 16 0.3201 0.6122 -0.0809 -5.5 1/8.92 9/4.97 18/5.50 5/6.64 30/7.66 17 0.2586 0.4720 0.6086 5.4 1/22.10 15/17.51 30/17.59 12/18.03 18/18.1 18 0.3197 0.6131 -0.2503 -5.4 2/12.53 30/2.17 16/5.50 15/5.97 12/8.85 19 0.2373 0.6870 -0.4647 -5.3 2/6.03 29/1.85 2/6.06 25/6.14 20/6.26 20 0.2219 0.6905 -0.2799 -5.3 2/1.90 2/1.90 28/2.40 4/2.90 25/2.99 21 0.2371 0.6874 -0.1262 -5.3 2/4.97 4/2.87 24/3.63 8/4.47 11/4.58 22 0.3063 0.6198 0.1923 -5.3 1/1.78 1/1.76 23/2.12 14/2.73 5/2.86 23 0.3097 0.6015 0.1881 -5.2 1/1.78 1/1.75 22/2.12 5/2.66 6/3.07 24 0.2196 0.6732 -0.2054 -5.2 3/1.83 3/1.81 4/2.28 28/2.73 8/2.82 25 0.2463 0.7000 -0.2838 -5.1 2/1.82 2/1.85 27/2.86 20/2.99 4/3.20 26 0.2383 0.6845 0.3079 -5.1 1/12.96 10/2.50 32/5.17 31/6.65 19/7.39 27 0.2499 0.6754 -0.2718 -5.0 2/1.85 2/1.84 28/2.12 4/2.54 25/2.86 28 0.2317 0.6718 -0.2778 -5.0 2/1.81 2/1.78 27/2.12 20/2.40 4/2.52 29 0.2358 0.6863 -0.4080 -4.9 2/4.19 19/1.85 2/4.22 20/4.48 25/4.49 30 0.3199 0.6121 -0.3170 -4.7 2/12.66 18/2.17 15/3.80 12/6.69 16/7.66 31 0.2062 0.6652 0.1505 -4.7 3/11.78 32/2.31 10/5.07 26/6.65 11/8.14 32 0.2065 0.6636 0.2213 -4.6 3/14.08 31/2.31 10/4.43 26/5.17 11/10.43 Best trace (cycle 5 with CC 8.03%) was saved as I4_p9.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.0 - Setup, data input and phasing 7.1 - FFTs and peak-searches 10.2 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 134.4 - Tripeptide search 53.1 - Chain tracing 0.0 - NCS analysis 3.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 13:37:53 Total time: 209.45 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++