DEF mnmacpro.ncl.ac.uk martin 0.0.4 ShelxCECompareHands 11:06 23/6/2015 ShelxCECompareHands CCP4I2_TOP wrappers/ShelxCDE/script ShelxCDEBase.def.xml CPdbDataFile True True False CPdbDataFile CPdbDataFile CMapCoeffsDataFile 1 1 CMapCoeffsDataFile 1 2 CPhsDataFile True 2 CExpPhasPerformance CInt N cycles autotracing [off] CFloat maximum random initial rotation in deg. for -O [-A3.0] CFloat B-value to weight anomalous map (xx.pha and xx.hat) [-b5.0] CFloat fraction of pixels in crossover region [-c0.4] CFloat truncate reflection data to X Angstroms [off] CFloat add missing 'free lunch' data up to X Angstroms [dmin+0.2] CBoolean read F rather than intensity from native .hkl file [off] CFloat fract. weight for phases from previous global cycle [-F0.8] CFloat solvent gamma flipping factor [-g1.1] CFloat threshold for accepting new peptide when tracing [-G0.7] CBoolean heavy atoms also present in native structure (N) heavy atoms also present in native structure [-h0] CBoolean invert space group and input (sub)structure or phases [off] CInt in cycle 1 only, do N cycles DM (free lunch if -e) [off] CFloat minimum height/sigma for heavy atom sites in xx.hat [-k4.5] CInt keep starting fragment unchanged for N global cycles [off] CBoolean keep fragment unchanged throughout CInt reserve space for 1000000N reflections [-l2] CInt minimum chain length (at least 3 chains are retained) [-L6] CInt N iterations of density modification per global cycle [-m20] CBoolean apply N-fold NCS to traces [off] CInt apply N-fold NCS to traces [off] CBoolean random-start rigid-group domain searches [off] CInt N random-start rigid-group domain searches [off] CBoolean prune residues to optimize CC for xx.pda [off] CInt prune up to N residues to optimize CC for xx.pda [off] CBoolean search for alpha-helices [off] CFloat FFT grid set to X times maximum indices [-r3.0] CFloat solvent fraction [-s0.45] CFloat time factor for helix and peptide search [-t1.0] CInt allocable memory in MB for fragment optimization [-u500] CInt abort if less than X% of initial CA stay within 0.7A [-U0] CFloat density sharpening [default set by resol., 0 if .pda read] CFloat add experimental phases with weight X each iteration [-w0.2] CBoolean diagnostics, requires PDB reference file xx.ent [off] CFloat highest resol. in Ang. for calc. phases from xx.pda [-y1.8] CInt substructure optimization for a maximum of N atoms [off] CBoolean subucture optimization, number of atoms not limited [off] CFloat maximum shift in Ang. from initial position for -O [-Z1.0]