TITL 2007src0259 in P2(1) CELL 0.71073 9.7832 10.0420 11.5984 90.000 109.228 90.000 ZERR 2.00 0.0002 0.0002 0.0002 0.000 0.001 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O P CL UNIT 36 50 10 4 6 2 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 OMIT -1 2 1 OMIT 2 1 0 OMIT -1 -2 1 OMIT 0 0 2 OMIT 2 0 1 OMIT -1 -1 1 ISOR 0.001 C5' FMAP 2 PLAN 20 SIZE 0.20 0.20 0.30 ACTA BOND L.S. 5 TEMP -153.00 WGHT 0.075200 0.537400 FVAR 1.19259 0.71940 C1 1 0.268757 0.412234 0.924479 11.00000 0.01977 0.01919 = 0.02472 0.00157 0.01744 0.00039 AFIX 23 H1A 2 0.238027 0.351409 0.978499 11.00000 -1.20000 H1B 2 0.191738 0.411995 0.843729 11.00000 -1.20000 AFIX 0 C2 1 0.282014 0.552933 0.977384 11.00000 0.02593 0.02032 = 0.02265 -0.00212 0.01819 -0.00091 AFIX 23 H2A 2 0.197994 0.568708 1.005244 11.00000 -1.20000 H2B 2 0.370005 0.556184 1.050476 11.00000 -1.20000 AFIX 0 C3 1 0.289867 0.667590 0.893471 11.00000 0.01706 0.01445 = 0.02626 -0.00295 0.01275 0.00164 AFIX 23 H3A 2 0.216764 0.653766 0.811905 11.00000 -1.20000 H3B 2 0.266836 0.752153 0.926932 11.00000 -1.20000 AFIX 0 C4 1 0.434053 0.874489 0.660338 11.00000 0.03247 0.02311 = 0.06768 0.02685 -0.01572 -0.01026 AFIX 23 H4A 2 0.479410 0.902382 0.746406 11.00000 -1.20000 H4B 2 0.351494 0.934657 0.621641 11.00000 -1.20000 AFIX 0 PART 1 C5 1 0.556948 0.885563 0.585730 21.00000 0.00901 0.05811 = 0.05287 -0.05189 -0.00328 0.00318 AFIX 23 H5A 2 0.640188 0.826517 0.625499 21.00000 -1.20000 H5B 2 0.511999 0.855625 0.500221 21.00000 -1.20000 AFIX 0 PART 2 C5' 1 0.559668 0.939433 0.678288 -21.00000 0.00571 0.00529 = 0.00619 0.00041 0.00162 -0.00102 AFIX 23 H5'1 2 0.636029 0.871301 0.709862 -21.00000 -1.20000 H5'2 2 0.568853 1.000761 0.747268 -21.00000 -1.20000 AFIX 0 PART 0 C6 1 0.606828 1.020358 0.587156 11.00000 0.06461 0.04812 = 0.05225 0.00499 0.02483 -0.00237 AFIX 23 H6A 2 0.529091 1.077048 0.533260 11.00000 -1.20000 H6B 2 0.635711 1.056966 0.671021 11.00000 -1.20000 AFIX 0 C7 1 0.803441 0.445748 0.709528 11.00000 0.00963 0.02445 = 0.01066 0.00156 0.00396 0.00102 C8 1 0.862517 0.557777 0.672214 11.00000 0.02812 0.03087 = 0.02489 -0.00027 0.01547 -0.00459 AFIX 43 H8 2 0.844899 0.644069 0.697815 11.00000 -1.20000 AFIX 0 C9 1 0.947100 0.542599 0.597560 11.00000 0.03282 0.05699 = 0.02831 0.00229 0.01978 -0.01318 AFIX 43 H9 2 0.986649 0.619114 0.572103 11.00000 -1.20000 AFIX 0 C10 1 0.974413 0.418860 0.560022 11.00000 0.01891 0.07148 = 0.01811 -0.00266 0.01139 0.00182 AFIX 43 H10 2 1.033523 0.409722 0.509885 11.00000 -1.20000 AFIX 0 C11 1 0.915311 0.307444 0.595657 11.00000 0.02631 0.05030 = 0.01732 -0.00476 0.00830 0.01466 AFIX 43 H11 2 0.933351 0.221733 0.569117 11.00000 -1.20000 AFIX 0 C12 1 0.829192 0.319838 0.670445 11.00000 0.02077 0.02558 = 0.01953 -0.00064 0.00981 0.00590 AFIX 43 H12 2 0.788600 0.243020 0.694385 11.00000 -1.20000 AFIX 0 C13 1 0.834571 0.457630 0.963875 11.00000 0.00994 0.01298 = 0.01524 0.00241 0.00619 -0.00134 C14 1 0.946421 0.364446 0.991516 11.00000 0.01223 0.02304 = 0.01586 0.00357 0.00703 0.00185 AFIX 43 H14 2 0.957786 0.309169 0.928821 11.00000 -1.20000 AFIX 0 C15 1 1.041342 0.351945 1.110175 11.00000 0.00974 0.03383 = 0.02073 0.00774 0.00412 0.00445 AFIX 43 H15 2 1.117196 0.288152 1.128344 11.00000 -1.20000 AFIX 0 C16 1 1.025512 0.432640 1.202385 11.00000 0.02122 0.04127 = 0.01463 -0.00107 0.00105 -0.00326 AFIX 43 H16 2 1.090928 0.424622 1.283376 11.00000 -1.20000 AFIX 0 C17 1 0.913764 0.524975 1.175678 11.00000 0.03301 0.03471 = 0.01805 -0.01067 0.00456 0.00167 AFIX 43 H17 2 0.902157 0.579639 1.238661 11.00000 -1.20000 AFIX 0 C18 1 0.818218 0.537667 1.056176 11.00000 0.02282 0.01930 = 0.02269 -0.00388 0.00583 0.00267 AFIX 43 H18 2 0.742035 0.601115 1.038119 11.00000 -1.20000 AFIX 0 N1 3 0.360987 0.494779 0.709323 11.00000 0.01197 0.00993 = 0.01082 0.00090 0.00291 0.00095 N2 3 0.626790 0.609509 0.793618 11.00000 0.01106 0.00912 = 0.01973 0.00048 0.00446 -0.00015 N3 3 0.598197 0.335542 0.798203 11.00000 0.01227 0.00804 = 0.01999 0.00157 0.00663 0.00225 N4 3 0.402989 0.359761 0.909890 11.00000 0.01607 0.01873 = 0.01808 0.00719 0.00985 0.00576 N5 3 0.383055 0.739381 0.655912 11.00000 0.01700 0.01324 = 0.01714 0.00725 0.00263 0.00125 O1 4 0.433063 0.677229 0.881239 11.00000 0.01449 0.01434 = 0.01462 -0.00532 0.00714 -0.00212 O2 4 0.721234 1.017478 0.546988 11.00000 0.04751 0.07659 = 0.01253 0.00444 0.00756 0.02880 AFIX 147 H2 2 0.698506 0.976860 0.480005 11.00000 -1.50000 AFIX 0 P1 5 0.433410 0.362721 0.780356 11.00000 0.00969 0.00822 = 0.01332 -0.00082 0.00491 -0.00058 P2 5 0.455949 0.625962 0.758399 11.00000 0.00982 0.00813 = 0.01036 0.00094 0.00388 0.00112 P3 5 0.701665 0.464830 0.812866 11.00000 0.00858 0.01042 = 0.01296 0.00115 0.00489 0.00068 CL1 6 0.319592 0.212125 0.673996 11.00000 0.01859 0.01224 = 0.03372 -0.00839 0.00694 -0.00472 H5N 2 0.348530 0.708001 0.587260 11.00000 0.03155 H4N 2 0.448766 0.304479 0.956980 11.00000 0.02395 HKLF 4 REM 2007src0259 in P2(1) REM R1 = 0.0340 for 4795 Fo > 4sig(Fo) and 0.0348 for all 4883 data REM 281 parameters refined using 7 restraints END WGHT 0.0460 1.0960 REM Highest difference peak 1.216, deepest hole -0.519, 1-sigma level 0.068 Q1 1 0.5635 0.9452 0.5378 11.00000 0.05 1.22 Q2 1 0.6844 0.9574 0.5344 11.00000 0.05 0.49 Q3 1 0.4057 0.9053 0.7093 11.00000 0.05 0.40 Q4 1 0.5528 1.1267 0.5571 11.00000 0.05 0.37 Q5 1 0.3023 0.6064 0.9356 11.00000 0.05 0.31 Q6 1 0.4566 0.9568 0.4615 11.00000 0.05 0.30 Q7 1 0.7674 0.4538 0.7557 11.00000 0.05 0.29 Q8 1 0.6000 0.9141 0.7074 11.00000 0.05 0.26 Q9 1 0.8073 0.3966 0.6827 11.00000 0.05 0.23 Q10 1 0.4108 0.5362 0.7034 11.00000 0.05 0.22 Q11 1 0.6089 0.3061 0.8099 11.00000 0.05 0.22 Q12 1 0.5310 1.1801 0.4912 11.00000 0.05 0.22 Q13 1 0.4124 0.7459 0.9832 11.00000 0.05 0.21 Q14 1 0.4112 0.0867 0.7339 11.00000 0.05 0.20 Q15 1 0.6037 0.8966 0.4609 11.00000 0.05 0.20 Q16 1 0.3944 0.4406 0.7152 11.00000 0.05 0.20 Q17 1 0.4622 0.8041 0.4748 11.00000 0.05 0.20 Q18 1 0.9784 0.3011 0.4283 11.00000 0.05 0.20 Q19 1 0.4705 1.1187 0.3848 11.00000 0.05 0.19 Q20 1 0.2780 0.4837 0.9469 11.00000 0.05 0.19