Program started at 11:20:10 on 4-Jun-98 *** Old .lst-File deleted *** *** Old .rep-File deleted *** 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + + PATSEE - FRAGMENT SEARCH BY INTEGRATED PATTERSON AND DIRECT METHODS + + + + PC-Version + + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL Tetracycline Hydrochloride C22H25ClN2O8 P212121 Z=4 CELL 1.5406 10.980703 12.852671 15.733348 90.0 90.0 90.0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC CL C O N H UNIT 4 88 32 8 100 F(000) = 1008.0 PATTERSON SCALE = 0.1456 HIGHEST SINGLE VECTOR = 42.1 ROTS 1001 TRAN 11 CRYSTAL COORDINATES FRAG 1 11.190 12.490 15.680 90. 90. 90. CL1 1 .07360 .08160 .00130 C1 2 .04500 -.34700 .17650 C10 2 .47400 -.69600 .35400 C20 2 .38600 -.65900 .29500 C11 2 .30800 -.57300 .31780 C21 2 .20500 -.55300 .26630 C12 2 .13300 -.47100 .28700 C22 2 .02200 -.43990 .23590 C13 2 -.05000 -.21200 .08150 C14 2 -.30500 -.51200 .22200 C15 2 -.23600 -.67600 .14800 C16 2 .29100 -.71100 .06400 C2 2 -.04800 -.31700 .12070 C3 2 -.14100 -.38800 .10200 C4 2 -.12700 -.50500 .12040 C40 2 -.02400 -.53200 .18270 C5 2 .08400 -.58300 .13170 C50 2 .17900 -.62700 .19010 C6 2 .30200 -.64600 .14500 C60 2 .38800 -.69800 .20800 C7 2 .46200 -.78500 .18800 C8 2 .53900 -.82400 .24900 C9 2 .54600 -.78400 .33200 N2 4 .03900 -.14700 .08070 N4 4 -.24300 -.55200 .14390 O1 3 .14200 -.29700 .18200 O10 3 .48400 -.65220 .42920 O11 3 .32600 -.51950 .38450 O12 3 .14600 -.41100 .35270 O13 3 -.07200 -.40860 .29210 O2 3 -.14600 -.18300 .03930 O3 3 -.23800 -.35900 .06770 O6 3 .34700 -.54150 .12500 READ 200 HKLE FOR Tetracycline Hydrochloride C22H25ClN2 2THETA.LT. 95.08 SIZE OF SEARCH FRAGMENT(S): 33 ATOMS OF WHICH 33 BELONG TO FRAGMENT 1 FRACTIONAL SCATTERING POWER = 0.99 HIGHEST MODEL VECTOR = 42.1 PATT 1 17 GRID 0.000 0 0 3.125 1 1 ARRAY SPACE AVAILABLE: 150000 - REQUIRED: 11840 DISTRIBUTION OF ENCODED PATTERSON FUNCTION - TEST LEVELS GENERATED AUTOMATICALLY - TEST LEVELS -11. -1. 9. 19. 29. 39. 49. ENCODED VALUE 0 1 2 3 4 5 6 7 FREQUENCY 10410 9746 11679 6996 3473 1165 409 339 ** WARNING: DISTRIBUTION MAY NOT BE SUITABLE ATOMS USED FOR ROUGH PACKING TESTS: 10 FROM FRAGMENT 1 1 ROTATION SEARCH FOR Tetracycline Hydrochloride C22H25ClN2 528 INTRAMOLECULAR VECTORS REDUCED TO 300 BY MAXIMUM LENGTH ( 6.0 A) - VECTORS SHORTER THAN 2.0 A ALSO REJECTED - FURTHER REDUCED TO 191 BY COMBINATION OF VECTORS CLOSER THAN 0.40 A 58 VECTORS WITH LOW WEIGHT IGNORED (MINIMUM VECTOR WEIGHT = 48.) 40 VECTORS USED FOR RFOM SOLUTIONS WITH EQUIVALENT ATOMS CLOSER THAN 1.4 A REGARDED AS SIMILAR 1001 RANDOM ORIENTATIONS TESTED 1 SOLUTIONS WITH GOOD RFOM REJECTED BY OVERLAP TEST RFOM PHI1 PHI2 PHI3 HITS 0.407 1.066 2.468 1.252 1. 0.399 3.586 4.998 1.993 1. 0.381 6.050 3.525 2.150 1. 0.380 5.807 3.741 1.847 1. 0.377 0.000 0.000 0.000 1. -------------------------------------- 0.336 5.287 1.009 0.410 1. 0.331 0.425 0.914 2.510 2. 0.322 1.160 3.113 1.866 1. HIGHEST MEMORY USED FOR ROTATION SEARCH = 7926 1 TRANSLATION SEARCH FOR Tetracycline Hydrochloride C22H25ClN2 100 TPR LINKING 57 E GREATER THAN 1.502 STORED - NOMINAL RESOLUTION OF E-VALUES: 1.04 A - 250 INTERMOLECULAR VECTORS OUT OF 1683 USED FOR TFOM 11 RANDOM POSITIONS REFINED FOR EACH ORIENTATION 10 BEST SOLUTIONS KEPT SOLUTIONS WITH TPRSUM LESS THAN 0.40 REJECTED AFTER 2 REFINEMENT CYCLES ROTS SOLUTION 1 (PHI1 = 1.066 / PHI2 = 2.468 / PHI3 = 1.252 / RFOM = 0.407) **************************************************************************** MEAN E(CALC)/E(OBS) = 0.64 46 MOST TRANSLATION-SENSITIVE TPR USED FOR REFINEMENT ** NO TRAN SOLUTION ROTS SOLUTION 2 (PHI1 = 3.586 / PHI2 = 4.998 / PHI3 = 1.993 / RFOM = 0.399) **************************************************************************** MEAN E(CALC)/E(OBS) = 0.60 42 MOST TRANSLATION-SENSITIVE TPR USED FOR REFINEMENT ** NO TRAN SOLUTION ROTS SOLUTION 3 (PHI1 = 6.050 / PHI2 = 3.525 / PHI3 = 2.150 / RFOM = 0.381) **************************************************************************** MEAN E(CALC)/E(OBS) = 0.64 43 MOST TRANSLATION-SENSITIVE TPR USED FOR REFINEMENT ** NO TRAN SOLUTION ROTS SOLUTION 4 (PHI1 = 5.807 / PHI2 = 3.741 / PHI3 = 1.847 / RFOM = 0.380) **************************************************************************** MEAN E(CALC)/E(OBS) = 0.63 43 MOST TRANSLATION-SENSITIVE TPR USED FOR REFINEMENT ** NO TRAN SOLUTION ROTS SOLUTION 5 (PHI1 = 0.000 / PHI2 = 0.000 / PHI3 = 0.000 / RFOM = 0.377) **************************************************************************** MEAN E(CALC)/E(OBS) = 0.72 42 MOST TRANSLATION-SENSITIVE TPR USED FOR REFINEMENT CFOM X1 Y1 Z1 X2 Y2 Z2 RMIN TPRSUM TFOM RE(1)/RE(2) 0.467 -0.006-0.018-0.001 0.000 0.000 0.000 2.97 0.489 0.330 0.271/0.391 8 TRIES REJECTED ON PRELIMINARY AND 1 ON FINAL DISTANCE CHECK 0 EQUIVALENT SOLUTIONS IGNORED MEAN AND MAXIMUM COORDINATE SHIFTS DURING REFINEMENT (IN ANGSTROMS): MEAN 0.07 0.12 0.19 0.00 0.00 0.00 MAX. 0.07 0.23 0.36 0.00 0.00 0.00 FRACTIONAL COORDINATES FOR TRAN SOLUTION 1 (RMIN = 2.97 / TPRSUM = 0.489 / TFOM = 0.330 / RE(1) = 0.271 / RE(2) = 0.391 / CFOM = 0.467): ATOM TYPE X Y Z PSUM CL1 1 0.0688 0.0614 0.0003 1.16 C1 2 0.0397 -0.3551 0.1749 2.77 C10 2 0.4769 -0.6943 0.3518 2.94 C20 2 0.3872 -0.6583 0.2930 2.87 C11 2 0.3077 -0.5748 0.3157 2.69 C21 2 0.2028 -0.5553 0.2644 2.85 C12 2 0.1294 -0.4756 0.2850 2.78 C22 2 0.0163 -0.4454 0.2341 3.12 C13 2 -0.0571 -0.2239 0.0802 2.60 C14 2 -0.3170 -0.5155 0.2202 2.60 C15 2 -0.2467 -0.6749 0.1465 2.51 C16 2 0.2904 -0.7089 0.0628 2.55 C2 2 -0.0551 -0.3260 0.1193 2.78 C3 2 -0.1498 -0.3950 0.1007 2.75 C4 2 -0.1356 -0.5087 0.1190 2.85 C40 2 -0.0306 -0.5349 0.1811 2.61 C5 2 0.0794 -0.5845 0.1303 2.45 C50 2 0.1763 -0.6272 0.1885 2.69 C6 2 0.3016 -0.6457 0.1435 2.84 C60 2 0.3892 -0.6962 0.2063 2.57 C7 2 0.4647 -0.7808 0.1864 2.78 C8 2 0.5431 -0.8187 0.2472 2.76 C9 2 0.5503 -0.7798 0.3299 2.83 N2 4 0.0336 -0.1608 0.0794 2.38 N4 4 -0.2538 -0.5544 0.1424 2.48 O1 3 0.1386 -0.3065 0.1804 2.26 O10 3 0.4871 -0.6517 0.4267 2.12 O11 3 0.3261 -0.5228 0.3822 2.27 O12 3 0.1426 -0.4173 0.3505 2.21 O13 3 -0.0795 -0.4150 0.2901 2.11 O2 3 -0.1549 -0.1958 0.0382 2.01 O3 3 -0.2487 -0.3668 0.0665 2.07 O6 3 0.3475 -0.5442 0.1236 2.29 MEAN PSUM = 2.53 HIGHEST MEMORY USED FOR TRANSLATION SEARCH = 11821 Program stopped at 11:20:11 on 4-Jun-98 Elapsed seconds: 1 Elapsed time [h:m:s]: 0: 0: 1