#!/bin/sh # 11/10/93 # using the 5 real sites # # Deriv Wavelength f' f" # L1 = 0.7207 -16 5 # L2 = 0.71996 -12 10 # L3 = 0.6879 -8 8 # L4 = 0.90 -7 5 # # # (1) setting L1 real occs to zero this should make all other occs positive # (2) fixing real occs to values obtained from centric only ref. mlphare HKLIN scaleit_MIR_MAD HKLOUT mlphare_MAD_3.mtz << END-phare TITLE oppal MAD data L1, L2, L3, L4. 19/8/93 HLOUT SYMMETRY 19 RESO 20.0 2.3 ANGLE 10 THRESHOLD 2.5 0.5 PRINT AVF AVE #CYCLE 10 CYCLE 2 EXCLUD SIGFP 4 FHOUT 1 2 3 4 LABI - FP=F1 SIGFP=SIGF1 - FPH1=F1 SIGFPH1=SIGF1 DPH1=D1 SIGDPH1=SIGD1 - FPH2=F2 SIGFPH2=SIGF2 DPH2=D2 SIGDPH2=SIGD2 - FPH3=F3 SIGFPH3=SIGF3 DPH3=D3 SIGDPH3=SIGD3 - FPH4=F4 SIGFPH4=SIGF4 DPH4=D4 SIGDPH4=SIGD4 LABO ALLIN PHIB=PHI_MAD8 FOM=FOM_MAD8 HLA=A_MAD8 HLB=B_MAD8 HLC=C_MAD8 - HLD=D_MAD8 RUN DERIV l1 1 - L1 = 0.7207 -16 5 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 19.21 2.30 SCALE FPH1 0.9990 0.0068 ISOE 0.15 0.15 0.71 0.00 0.00 0.00 0.00 0.00 RESO ANO 19.21 2.30 ANOE 17.81 13.50 12.88 17.50 16.33 14.85 13.81 13.11 ATOM U 0.086 0.974 0.195 0.000 7.896 BFAC 19.087 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL ATOM U 0.143 0.950 0.192 0.000 7.842 BFAC 23.896 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL ATOM U 0.836 0.366 0.220 0.000 6.478 BFAC 25.542 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL ATOM U 0.162 0.944 0.242 0.000 6.963 BFAC 20.847 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL ATOM U 0.007 0.960 0.033 0.000 7.298 BFAC 21.662 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL ATOM U 0.842 0.216 0.796 0.000 4.385 BFAC 25.335 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL ATOM U 0.863 0.250 0.764 0.000 2.965 BFAC 20.831 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL ATOM U 0.896 0.234 0.702 0.000 3.814 BFAC 26.059 ATREF AX ALL AY ALL AZ ALL AOCC ALL B ALL DERIV l2 2 - L2 = 0.71996 -12 10 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 19.21 2.30 SCALE FPH2 0.9969 -0.0073 ISOE 12.40 10.64 8.63 12.26 11.66 8.43 6.19 5.91 RESO ANO 19.21 2.30 ANOE 18.68 13.36 15.77 16.26 16.24 14.42 12.90 11.83 ATOM U 0.086 0.974 0.195 2.187 7.986 BFAC 19.853 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.143 0.950 0.192 1.830 7.827 BFAC 24.396 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.836 0.366 0.220 1.721 6.532 BFAC 26.032 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.162 0.943 0.242 1.282 7.290 BFAC 23.087 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.007 0.960 0.033 1.503 7.391 BFAC 22.655 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.842 0.216 0.796 1.623 4.604 BFAC 28.328 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.863 0.250 0.764 1.339 3.104 BFAC 23.137 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.895 0.234 0.702 1.413 3.813 BFAC 25.871 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL DERIV l3 3 - L3 = 0.6879 -8 8 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 19.21 2.30 SCALE FPH3 0.9659 0.6954 ISOE 56.98 16.60 12.91 23.16 24.77 14.36 11.18 10.24 RESO ANO 19.21 2.30 ANOE 17.18 16.75 13.48 18.02 15.70 15.33 13.35 12.26 ATOM U 0.086 0.974 0.195 4.351 7.009 BFAC 22.399 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.143 0.950 0.192 4.856 6.957 BFAC 26.366 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.837 0.365 0.220 3.854 5.940 BFAC 28.447 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.162 0.944 0.242 4.578 6.610 BFAC 25.480 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.007 0.960 0.033 3.898 6.688 BFAC 26.049 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.842 0.216 0.796 3.833 3.858 BFAC 26.297 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.863 0.250 0.764 2.294 2.728 BFAC 23.463 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.895 0.234 0.703 2.994 3.499 BFAC 31.755 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL DERIV l4 4 - L4 = 0.90 -7 5 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 19.21 2.30 SCALE FPH4 0.9805 0.1312 ISOE 52.84 36.86 38.65 48.46 49.59 40.81 31.66 25.61 RESO ANO 19.21 2.30 ANOE 12.23 12.52 18.04 23.78 21.15 17.58 16.66 16.74 ATOM U 0.086 0.975 0.196 9.532 4.506 BFAC 22.613 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.143 0.950 0.192 8.956 4.650 BFAC 27.167 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.836 0.365 0.219 9.814 3.657 BFAC 27.954 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.162 0.944 0.242 8.720 4.121 BFAC 25.791 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.007 0.960 0.033 7.009 4.155 BFAC 24.717 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.842 0.216 0.796 7.689 2.534 BFAC 28.754 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.834 0.241 0.818 3.715 -0.250 BFAC 30.459 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL ATOM U 0.895 0.233 0.701 7.244 2.028 BFAC 29.174 ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL B ALL END-phare #