#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014266.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014266_Fobs loop_ _publ_author_name 'Moen, Anders' 'Fr\/oseth, Morten' 'G\"orbitz, Carl Henrik' 'Dalhus, Bj\/orn' _publ_section_title ; A non-planar peptide bond in L-seryl-L-valine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o564 _journal_page_last o565 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.623 _cell_angle_gamma 90.000 _cell_length_a 5.3829 _cell_length_b 6.3151 _cell_length_c 15.5878 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7802 _[local]_cod_data_source_file sx1142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' peptid3 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 47.71 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 214.48 199.96 5.48 o 2 0 0 409.75 422.17 11.53 o 3 0 0 22.97 22.60 1.24 o 4 0 0 149.64 150.10 5.85 o 5 0 0 896.33 850.77 27.78 o 6 0 0 19.36 19.93 1.23 o 1 1 0 2043.14 1941.45 37.17 o 2 1 0 168.79 197.54 4.28 o 3 1 0 66.82 75.67 1.70 o 4 1 0 56.52 54.88 1.44 o 5 1 0 37.53 38.16 1.09 o 6 1 0 45.82 43.34 1.52 o 0 2 0 1922.08 1676.89 58.35 o 1 2 0 218.71 214.03 4.64 o 2 2 0 261.10 299.15 7.19 o 3 2 0 180.53 206.04 4.70 o 4 2 0 22.80 22.30 0.78 o 5 2 0 107.77 109.53 3.18 o 6 2 0 14.94 16.96 0.93 o 1 3 0 156.41 142.37 3.33 o 2 3 0 45.97 49.26 1.92 o 3 3 0 20.86 21.17 0.71 o 4 3 0 160.76 153.59 4.31 o 5 3 0 78.52 81.33 2.17 o 6 3 0 7.36 6.81 0.90 o 0 4 0 783.47 737.10 26.51 o 1 4 0 0.42 0.97 0.33 o 2 4 0 43.24 39.33 1.11 o 3 4 0 44.05 44.77 1.37 o 4 4 0 15.15 13.52 0.71 o 5 4 0 120.14 118.92 3.47 o 1 5 0 22.43 20.88 0.74 o 2 5 0 25.21 30.34 1.09 o 3 5 0 59.42 69.48 5.56 o 4 5 0 52.63 56.77 1.66 o 5 5 0 26.28 28.54 1.34 o 0 6 0 46.50 41.92 1.79 o 1 6 0 43.15 44.99 1.33 o 2 6 0 233.91 229.27 6.79 o 3 6 0 87.49 92.97 3.41 o 4 6 0 3.03 4.26 0.83 o 1 7 0 32.53 34.79 1.21 o 2 7 0 51.03 49.62 1.79 o 3 7 0 43.56 44.81 2.16 o 0 8 0 38.69 38.27 2.02 o 1 8 0 6.42 8.74 0.93 o -6 0 1 14.32 15.07 1.03 o -5 0 1 92.54 98.46 3.70 o -4 0 1 193.74 205.63 6.79 o -3 0 1 237.28 260.12 7.15 o -2 0 1 120.13 108.86 2.99 o -1 0 1 289.79 315.32 13.64 o 1 0 1 1476.42 1511.11 41.10 o 2 0 1 920.13 1010.77 34.55 o 3 0 1 9.11 7.60 0.45 o 4 0 1 17.21 15.70 1.00 o 5 0 1 195.72 215.17 7.16 o 6 0 1 130.09 125.22 4.33 o -6 1 1 9.91 10.92 0.78 o -5 1 1 34.81 41.59 1.17 o -4 1 1 47.15 49.74 1.17 o -3 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52.79 54.20 1.73 o -2 4 1 74.88 67.76 1.57 o -1 4 1 172.32 162.03 3.68 o 0 4 1 233.91 228.49 4.78 o 1 4 1 19.98 25.50 0.69 o 2 4 1 106.77 108.04 2.67 o 3 4 1 11.39 10.96 0.57 o 4 4 1 9.35 10.73 0.63 o 5 4 1 77.79 84.05 2.56 o -5 5 1 2.26 4.06 0.84 o -4 5 1 55.33 61.37 2.01 o -3 5 1 358.45 360.09 9.03 o -2 5 1 25.48 28.77 1.04 o -1 5 1 54.27 51.03 1.43 o 0 5 1 20.23 20.71 0.71 o 1 5 1 16.90 16.28 0.57 o 2 5 1 386.93 385.57 9.85 o 3 5 1 31.33 34.83 1.82 o 4 5 1 26.51 31.00 1.33 o 5 5 1 9.87 12.70 0.98 o -4 6 1 15.05 16.06 0.93 o -3 6 1 77.98 78.71 2.14 o -2 6 1 115.90 120.40 3.94 o -1 6 1 61.38 65.84 1.84 o 0 6 1 21.55 19.58 0.77 o 1 6 1 16.76 16.92 0.75 o 2 6 1 38.04 42.53 3.51 o 3 6 1 33.02 34.46 1.75 o 4 6 1 29.69 32.05 1.46 o -3 7 1 9.36 10.69 1.21 o -2 7 1 10.33 12.48 0.99 o -1 7 1 24.77 22.08 0.94 o 0 7 1 84.28 82.65 2.28 o 1 7 1 11.10 11.71 0.72 o 2 7 1 30.67 31.68 1.36 o 3 7 1 12.10 12.87 1.31 o -1 8 1 44.79 46.02 1.83 o 0 8 1 2.41 4.84 0.77 o -6 0 2 62.59 62.73 2.60 o -5 0 2 134.85 134.71 4.56 o -4 0 2 36.19 37.36 2.02 o -3 0 2 70.80 81.09 2.29 o -2 0 2 7.23 8.67 0.68 o -1 0 2 2276.53 1894.14 51.63 o 0 0 2 1619.92 1500.35 48.82 o 1 0 2 312.93 284.28 9.19 o 2 0 2 25.53 27.36 0.85 o 3 0 2 11.54 13.12 0.61 o 4 0 2 194.56 194.23 5.36 o 5 0 2 46.99 45.50 2.71 o 6 0 2 4.39 5.83 0.90 o -6 1 2 30.91 30.60 1.19 o -5 1 2 234.28 240.79 5.59 o -4 1 2 60.18 58.37 1.33 o -3 1 2 162.29 159.97 3.11 o -2 1 2 147.28 173.13 3.34 o -1 1 2 1037.52 967.55 23.29 o 0 1 2 1234.92 1094.81 20.93 o 1 1 2 602.85 587.66 11.28 o 2 1 2 154.29 160.06 3.19 o 3 1 2 347.31 382.38 9.13 o 4 1 2 186.07 185.38 4.52 o 5 1 2 45.43 45.73 1.25 o 6 1 2 9.33 11.39 1.01 o -6 2 2 88.97 83.18 2.54 o -5 2 2 72.89 69.45 2.11 o -4 2 2 11.64 11.99 0.80 o -3 2 2 39.54 38.98 1.07 o -2 2 2 268.94 275.57 5.73 o -1 2 2 1440.15 1324.37 27.58 o 0 2 2 487.05 478.06 12.56 o 1 2 2 224.14 218.83 4.55 o 2 2 2 619.37 685.57 18.23 o 3 2 2 260.75 269.79 6.46 o 4 2 2 27.32 25.67 1.36 o 5 2 2 18.52 18.72 0.94 o 6 2 2 37.16 36.98 1.67 o -6 3 2 18.99 18.78 1.03 o -5 3 2 41.07 37.01 1.32 o -4 3 2 31.25 34.68 1.16 o -3 3 2 12.85 15.81 2.33 o -2 3 2 195.26 185.65 3.59 o -1 3 2 195.91 193.78 4.72 o 0 3 2 296.62 270.56 5.22 o 1 3 2 14.23 16.41 0.71 o 2 3 2 88.35 87.82 2.17 o 3 3 2 53.78 48.04 1.30 o 4 3 2 80.16 77.50 2.04 o 5 3 2 114.79 112.65 3.28 o 6 3 2 10.77 10.29 1.03 o -5 4 2 35.76 36.46 1.47 o -4 4 2 6.07 14.52 2.10 o -3 4 2 86.78 89.63 2.29 o -2 4 2 28.88 32.58 0.84 o -1 4 2 301.53 298.47 6.52 o 0 4 2 465.62 438.60 8.46 o 1 4 2 20.70 18.72 0.64 o 2 4 2 14.55 15.00 0.91 o 3 4 2 62.78 60.74 1.61 o 4 4 2 76.06 63.72 3.66 o 5 4 2 63.94 63.14 2.06 o -5 5 2 24.26 26.03 1.12 o -4 5 2 18.88 19.92 0.92 o -3 5 2 116.60 114.85 3.32 o -2 5 2 121.63 119.21 2.69 o -1 5 2 3.00 3.03 0.42 o 0 5 2 1.65 1.16 0.34 o 1 5 2 24.22 23.45 0.71 o 2 5 2 81.06 88.74 2.80 o 3 5 2 89.89 83.50 3.20 o 4 5 2 25.82 25.13 1.43 o 5 5 2 0.26 0.30 0.81 o -4 6 2 42.94 46.90 1.54 o -3 6 2 15.82 18.94 1.02 o -2 6 2 53.79 57.20 1.92 o -1 6 2 113.31 112.72 2.98 o 0 6 2 30.78 32.61 1.06 o 1 6 2 68.19 66.29 1.86 o 2 6 2 2.44 2.81 0.58 o 3 6 2 63.70 61.97 2.58 o 4 6 2 27.04 28.27 1.38 o -3 7 2 19.35 20.46 1.28 o -2 7 2 46.03 46.22 1.72 o -1 7 2 4.67 7.22 0.66 o 0 7 2 23.44 30.90 1.20 o 1 7 2 0.54 1.10 0.61 o 2 7 2 13.04 14.31 1.01 o 3 7 2 11.39 13.83 1.28 o 0 8 2 72.89 71.71 2.15 o -6 0 3 79.64 78.81 2.86 o -5 0 3 106.45 111.60 3.78 o -4 0 3 195.15 198.78 6.54 o -3 0 3 838.50 859.01 25.68 o -2 0 3 48.70 48.37 1.65 o -1 0 3 1415.17 1270.81 34.54 o 0 0 3 552.06 540.83 17.49 o 1 0 3 3.03 5.99 0.32 o 2 0 3 826.29 868.68 23.68 o 3 0 3 405.63 413.86 11.26 o 4 0 3 88.00 86.35 3.73 o 5 0 3 0.53 -0.05 0.73 o 6 0 3 31.16 30.84 2.15 o -6 1 3 19.31 20.41 0.98 o -5 1 3 65.69 69.37 1.75 o -4 1 3 122.33 122.03 2.89 o -3 1 3 164.25 166.75 3.51 o -2 1 3 171.83 170.27 5.17 o -1 1 3 352.43 339.88 7.08 o 0 1 3 713.68 659.64 13.64 o 1 1 3 1030.81 1024.86 22.73 o 2 1 3 10.27 12.27 0.69 o 3 1 3 250.80 260.49 5.52 o 4 1 3 19.27 21.06 0.72 o 5 1 3 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