++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2014/4 + + Copyright (c) George M. Sheldrick 2001-14 + + Started at 21:57:12 on 31 Jan 2015 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: G.M. Sheldrick (2010), "Experimental phasing with SHELXC/D/E: combining chain tracing with density modification", Acta Cryst. D66, 479-485 (Open Access) if SHELXE proves useful. Command line parameters: shelxe-input.pda -a0 -q -s0.5 -o -n -t0 -m0 -x Cell and symmetry from shelxe-input.pda Phases calculated using atoms from shelxe-input.pda Native data from shelxe-input.hkl Pruned PDB fragment output to shelxe-input.pdo Listing output to shelxe-input.lst Phases output to shelxe-input.phs Summary of parameters to be employed: -a 0 global autotracing cycles -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -e unset fill in missing data up to maximum resolution + 0.2 Ang. -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 -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 per chain (if more than 3 chains) -m 0 cycles of density modification -o omit residues from fragment to optimize CC -r 3.00 map resolution (multiplies maximum indices) -s 0.500 solvent fraction -u 500 MB allocatable memory for fragment optimization -U 0.00 abort if less than this % of fragment CA retained within 0.7A -v 0.000 density sharpening factor -w 0.200 weight for experimental phases after cycle 1 -x 2 read name.ent, generate phase and trace diagnostics -y 1.80 highest resolution in Ang. for starting phases from model -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 23681 Reflections read from file shelxe-input.hkl 23681 Unique data, highest resolution = 0.904 Angstroms Anisotropic scaling: intensities multiplied by 0.000014h^2 +0.000825k^2 +0.000001l^2 +0.000643kl +0.000472hl +0.001168hk 89 Reflections with d > 1.104 and 0 in range 1.104 > d > 1.104 added 1141 Atoms read from PDB format file shelxe-input.ent Fourier grid = 64 x 128 x 88 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.757 50 Atoms read from PDB format file shelxe-input.pda 0 NCS groups defined in .pda input file 3 Residue blocks eliminated out of 10, increasing CC from 12.11 to 16.53% 7 residues written to shelxe-input.pdo Overall CC between native Eobs and Ecalc (from fragment) = 16.53% Statistics for fragment phases: 0.156 / 0.000 0.400 / 0.000 MPE 78.5 / 0.0 wMPE 74.5 / 0.0 Starting from fragment phases truncated to 1.800A 0.156 / 0.000 0.400 / 0.000 MPE 78.5 / 0.0 wMPE 74.5 / 0.0 = 0.059 for fragment phases Shift from model in .ent: dx=-0.326 dy=-0.190 dz=-0.275 Estimated mean FOM and mapCC as a function of resolution d inf - 2.05 - 1.63 - 1.43 - 1.30 - 1.20 - 1.13 - 1.07 - 1.02 - 0.97 - 0.91 0.268 0.114 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.421 0.313 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 N 2397 2383 2345 2349 2619 2350 2354 2235 2346 2303 Estimated mean FOM = 0.039 Pseudo-free CC = 5.90 % ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 0.0 - FFTs and peak-searches 0.3 - Sphere of influence 0.0 - Rest of density modification 0.0 - Alpha-helix search 0.0 - Tripeptide search 0.0 - Chain tracing 0.0 - NCS analysis 0.0 - B-value refinement for trace 0.0 - Rest of tracing 0.2 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:57:13 Total time: 1.09 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++