ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.22 | データ抽出 | HKL-3000 | | データスケーリング | HKL-3000 | | データ削減 | HKL-3000 | | 位相決定 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 2w1k 解像度: 2.02→42.396 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 18.92
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1906 | 2129 | 4.71 % |
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Rwork | 0.1642 | - | - |
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obs | 0.1654 | 45201 | 99.66 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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原子変位パラメータ | Biso max: 129.49 Å2 / Biso mean: 50.6721 Å2 / Biso min: 27.01 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.02→42.396 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3188 | 0 | 53 | 136 | 3377 |
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Biso mean | - | - | 61.78 | 50.32 | - |
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残基数 | - | - | - | - | 413 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.011 | 3320 | X-RAY DIFFRACTION | f_angle_d1.228 | 4503 | X-RAY DIFFRACTION | f_chiral_restr0.057 | 475 | X-RAY DIFFRACTION | f_plane_restr0.007 | 613 | X-RAY DIFFRACTION | f_dihedral_angle_d14.852 | 1222 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 15 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.0202-2.0672 | 0.306 | 112 | 0.2335 | 2765 | 2877 | 97 | 2.0672-2.1189 | 0.2329 | 171 | 0.2081 | 2773 | 2944 | 99 | 2.1189-2.1762 | 0.2607 | 152 | 0.1955 | 2811 | 2963 | 100 | 2.1762-2.2402 | 0.1935 | 120 | 0.1705 | 2846 | 2966 | 100 | 2.2402-2.3125 | 0.1976 | 136 | 0.185 | 2850 | 2986 | 100 | 2.3125-2.3951 | 0.2585 | 135 | 0.191 | 2809 | 2944 | 100 | 2.3951-2.491 | 0.2296 | 130 | 0.1952 | 2893 | 3023 | 100 | 2.491-2.6044 | 0.2485 | 157 | 0.1881 | 2847 | 3004 | 100 | 2.6044-2.7417 | 0.2194 | 140 | 0.1945 | 2832 | 2972 | 100 | 2.7417-2.9134 | 0.2177 | 136 | 0.185 | 2905 | 3041 | 100 | 2.9134-3.1383 | 0.2289 | 151 | 0.1903 | 2864 | 3015 | 100 | 3.1383-3.454 | 0.2034 | 152 | 0.1699 | 2877 | 3029 | 100 | 3.454-3.9535 | 0.1856 | 138 | 0.1414 | 2933 | 3071 | 100 | 3.9535-4.9797 | 0.1229 | 152 | 0.1297 | 2945 | 3097 | 100 | 4.9797-42.4058 | 0.1821 | 147 | 0.1577 | 3122 | 3269 | 100 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 0.8835 | 0.2176 | -0.4305 | -0.0908 | -0.1784 | 0.6361 | -0.3263 | 0.3464 | 0.1487 | -0.0546 | 0.1958 | -0.0656 | -0.0061 | -0.1601 | -0.0001 | 0.3409 | -0.0442 | -0.0115 | 0.5901 | 0.0672 | 0.3982 | 56.5347 | 28.0432 | 27.6501 | 2 | 0.8635 | -0.0168 | -0.581 | 0.482 | -0.5794 | 0.9558 | -0.0108 | 0.6071 | 0.1166 | -0.3015 | -0.0049 | 0.3057 | -0.0029 | -0.3549 | 0.0009 | 0.3326 | -0.0332 | -0.027 | 0.7288 | 0.0339 | 0.3941 | 37.4261 | 27.2795 | 28.6216 | 3 | 1.1296 | 0.5673 | -0.7719 | 0.6556 | -0.0257 | 0.8124 | -0.2122 | 0.2637 | 0.5643 | 0.0565 | -0.026 | -0.0415 | -0.2183 | 0.3292 | -0.0009 | 0.3015 | -0.0622 | -0.0216 | 0.5057 | 0.0868 | 0.4242 | 44.4042 | 32.6355 | 38.6517 | 4 | 2.8984 | -1.6331 | -1.0463 | 1.4035 | 0.4058 | 1.3422 | -0.2112 | 0.4607 | -0.3319 | -0.1684 | -0.0077 | 0.1177 | 0.092 | -0.1678 | -0.0007 | 0.2759 | -0.0527 | -0.0077 | 0.5614 | 0.0497 | 0.3985 | 36.0881 | 23.5052 | 37.0266 | 5 | 0.3511 | 0.3117 | -0.0782 | 0.7156 | -0.1257 | 0.3045 | -0.2697 | -0.5402 | -0.5279 | 0.6389 | 0.1384 | 0.4111 | 0.4756 | 0.2252 | -0.0007 | 0.4428 | 0.0405 | 0.1408 | 0.5499 | 0.1336 | 0.5037 | 35.7619 | 16.0579 | 54.6889 | 6 | 0.6351 | -0.4862 | -0.4318 | 0.4396 | 0.2266 | 0.635 | -0.1542 | 0.0209 | 0.0349 | 0.0765 | 0.0445 | 0.0167 | -0.0394 | -0.076 | 0 | 0.2894 | -0.0022 | -0.0027 | 0.5137 | 0.0629 | 0.4032 | 31.9015 | 31.4989 | 48.3154 | 7 | 1.6849 | 0.0803 | -1.1023 | 0.4763 | -0.0715 | 1.1401 | -0.1004 | -0.0024 | 0.0383 | 0.0101 | 0.0841 | -0.0038 | 0.06 | -0.0571 | -0 | 0.2911 | -0.0205 | 0.0012 | 0.4911 | 0.0706 | 0.3714 | 36.7673 | 29.7936 | 43.3638 | 8 | 0.3253 | -0.4538 | 0.3156 | 0.6455 | -0.4313 | 0.695 | -0.3407 | 0.9301 | -1.3067 | -0.1966 | 0.0447 | -0.0574 | 0.4494 | -0.3008 | 0.0014 | 0.5094 | -0.0083 | 0.0787 | 0.6449 | -0.02 | 0.6949 | 47.8302 | 12.2075 | 32.9091 | 9 | 1.3143 | -0.231 | -0.8937 | 1.6628 | -0.5432 | 0.595 | -0.2503 | 0.0516 | 0.3164 | -0.4846 | 0.0977 | 0.7501 | -0.1417 | -0.3824 | -0.0018 | 0.445 | -0.0151 | -0.1041 | 0.343 | -0.041 | 0.514 | 34.2788 | 21.4486 | -0.3594 | 10 | 1.4183 | 1.1939 | 0.1183 | 1.4036 | 0.8416 | 1.1345 | -0.1175 | 0.0808 | 0.1084 | -1.0735 | 0.0231 | 0.2289 | 0.4074 | -0.0678 | 0.0004 | 0.5955 | -0.0484 | -0.0719 | 0.3537 | 0.0003 | 0.3925 | 44.7403 | 21.3302 | -6.2371 | 11 | 2.6197 | 1.2087 | 0.0124 | 1.4486 | -0.5921 | 0.4782 | -0.0847 | 0.0546 | 0.4506 | -0.2549 | -0.0148 | 0.2818 | -0.1481 | -0.1176 | -0.001 | 0.4713 | -0.0201 | -0.0669 | 0.2779 | 0.0026 | 0.4186 | 43.8175 | 29.4458 | 2.3937 | 12 | 1.0126 | -0.8689 | -0.6047 | 1.5035 | -0.2771 | 1.066 | -0.2478 | -0.2163 | -0.0809 | 0.1272 | -0.0777 | -0.082 | -0.0691 | 0.0236 | -0 | 0.4007 | -0.1144 | -0.0271 | 0.4324 | 0.0072 | 0.2987 | 52.1468 | 25.1173 | 15.335 | 13 | 0.0072 | 0.0635 | 0.0377 | 0.1775 | 0.1372 | 0.187 | 0.0553 | -0.6634 | -0.1889 | 0.0545 | -0.0054 | -0.0627 | 0.3925 | 0.0606 | -0.0006 | 0.436 | -0.0283 | -0.0337 | 0.4319 | 0.0473 | 0.3514 | 55.1494 | 18.0914 | 18.1334 | 14 | 0.7925 | 0.3205 | -0.4106 | 0.7213 | 0.5254 | 0.7294 | -0.0928 | -0.2523 | -0.1372 | -0.2393 | -0.0731 | -0.2946 | 0.0851 | 0.549 | -0.0014 | 0.4094 | -0.0135 | 0.0305 | 0.3551 | 0.0462 | 0.3603 | 59.1163 | 24.6212 | 2.8291 | 15 | 0.2237 | -0.0696 | -0.0676 | 0.0784 | -0.0933 | 0.2215 | -0.1479 | 0.5485 | -0.075 | 0.0143 | -0.2305 | -0.5584 | 0.477 | 0.6737 | -0.0005 | 0.4716 | -0.0259 | 0.1133 | 0.4675 | -0.0393 | 0.526 | 58.5998 | 15.0453 | 0.2814 | 16 | 1.5948 | 1.0741 | 0.7827 | 0.8871 | 0.7893 | 1.068 | -0.075 | -0.1055 | 0.0509 | -0.0657 | -0.1142 | -0.0507 | -0.0187 | -0.0733 | -0.0001 | 0.3746 | -0.0272 | 0.0152 | 0.2584 | -0.0077 | 0.331 | 50.3558 | 25.2433 | 2.5626 | 17 | 1.097 | 0.0611 | 0.696 | 0.6924 | -0.2216 | 1.0557 | 0.2463 | -0.6337 | 0.9661 | 0.1933 | -0.9784 | 1.5512 | -0.7024 | -1.5329 | -0.0058 | 0.5998 | -0.0542 | 0.0699 | 0.7547 | -0.2176 | 0.6984 | 32.0283 | 22.7505 | 13.0338 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 66 through 89 )A66 - 89 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 90 through 111 )A90 - 111 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 112 through 126 )A112 - 126 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 127 through 173 )A127 - 173 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 174 through 195 )A174 - 195 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 196 through 215 )A196 - 215 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 216 through 260 )A216 - 260 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 261 through 273 )A261 - 273 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 69 through 102 )B69 - 102 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 103 through 126 )B103 - 126 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 127 through 160 )B127 - 160 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 161 through 183 )B161 - 183 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 184 through 195 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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