ソフトウェア | 名称 | バージョン | 分類 |
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DNA | | データ収集 | HKL2Map | | モデル構築 | PHENIX | (phenix.refine: 1.7.3_928)精密化 | XDS | | データ削減 | XDS | | データスケーリング | HKL2Map | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 3→48.75 Å / SU ML: 0.4 / σ(F): 1.18 / 位相誤差: 22.91 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.229 | 2439 | 5.1 % |
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Rwork | 0.175 | - | - |
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obs | 0.178 | 47866 | 99 % |
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all | - | 48158 | - |
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溶媒の処理 | 減衰半径: 0.86 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 37.94 Å2 / ksol: 0.33 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.092 Å2 | -0 Å2 | -3.8477 Å2 |
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2- | - | -7.5798 Å2 | 0 Å2 |
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3- | - | - | 8.6718 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3→48.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6293 | 0 | 60 | 7 | 6360 |
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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_d0.013 | 6443 | X-RAY DIFFRACTION | f_angle_d1.591 | 8704 | X-RAY DIFFRACTION | f_dihedral_angle_d19.088 | 2428 | X-RAY DIFFRACTION | f_chiral_restr0.081 | 1018 | X-RAY DIFFRACTION | f_plane_restr0.01 | 1116 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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3-3.0594 | 0.2862 | 143 | 0.2535 | 2512 | X-RAY DIFFRACTION | 94 | 3.0594-3.1259 | 0.2712 | 156 | 0.2479 | 2699 | X-RAY DIFFRACTION | 100 | 3.1259-3.1986 | 0.3088 | 116 | 0.2362 | 2675 | X-RAY DIFFRACTION | 100 | 3.1986-3.2785 | 0.2799 | 139 | 0.225 | 2702 | X-RAY DIFFRACTION | 99 | 3.2785-3.3672 | 0.2444 | 119 | 0.208 | 2694 | X-RAY DIFFRACTION | 99 | 3.3672-3.4662 | 0.2675 | 167 | 0.2056 | 2696 | X-RAY DIFFRACTION | 100 | 3.4662-3.5781 | 0.2894 | 151 | 0.1985 | 2695 | X-RAY DIFFRACTION | 100 | 3.5781-3.7059 | 0.2261 | 159 | 0.1689 | 2692 | X-RAY DIFFRACTION | 100 | 3.7059-3.8542 | 0.2291 | 131 | 0.1516 | 2712 | X-RAY DIFFRACTION | 100 | 3.8542-4.0296 | 0.2081 | 148 | 0.1509 | 2681 | X-RAY DIFFRACTION | 100 | 4.0296-4.2419 | 0.2033 | 142 | 0.1397 | 2669 | X-RAY DIFFRACTION | 99 | 4.2419-4.5075 | 0.2086 | 149 | 0.133 | 2693 | X-RAY DIFFRACTION | 100 | 4.5075-4.8552 | 0.1743 | 138 | 0.1342 | 2663 | X-RAY DIFFRACTION | 100 | 4.8552-5.3433 | 0.2253 | 121 | 0.1453 | 2732 | X-RAY DIFFRACTION | 99 | 5.3433-6.1152 | 0.2789 | 154 | 0.2141 | 2664 | X-RAY DIFFRACTION | 99 | 6.1152-7.6996 | 0.217 | 146 | 0.2015 | 2660 | X-RAY DIFFRACTION | 99 | 7.6996-48.7521 | 0.1981 | 160 | 0.1749 | 2588 | X-RAY DIFFRACTION | 97 |
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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 | 1.3929 | 1.1917 | 0.3214 | 2.4812 | -0.1996 | 1.2814 | 0.2386 | 0.3782 | -0.3091 | -0.6552 | -0.1043 | -0.5164 | 0.2339 | 0.2743 | -0.1379 | 0.3656 | 0.1287 | 0.0471 | 0.2485 | -0.0138 | 0.2498 | 48.1169 | 73.0939 | 94.7215 | 2 | 0.8375 | -0.4274 | 0.6705 | 6.0097 | -6.226 | 7.4619 | -0.0677 | -0.2426 | -0.1621 | 0.1607 | 0.6664 | 0.6607 | -0.0875 | -0.9611 | -0.5326 | 0.22 | 0.1059 | 0.0224 | 0.2042 | -0.018 | 0.1706 | 30.2824 | 51.9824 | 119.0196 | 3 | 3.2608 | 1.2404 | -0.0211 | 3.6829 | -0.6301 | 4.1633 | 0.1828 | 0.0043 | 0.668 | 0.0426 | -0.0098 | 0.6718 | -0.3922 | -0.4026 | -0.086 | 0.2574 | 0.1043 | 0.0205 | 0.2341 | 0.0218 | 0.3465 | 25.656 | 83.033 | 107.95 | 4 | 0.8854 | 0.5808 | -0.1841 | 6.4709 | -2.9388 | 2.3953 | -0.2362 | -0.0621 | -0.315 | -0.135 | -0.0161 | -0.5462 | 0.3969 | 0.0165 | 0.147 | 0.1303 | 0.0722 | 0.0582 | 0.1187 | -0.0198 | 0.0823 | 38.1864 | 50.568 | 118.163 | 5 | 5.6717 | 0.5702 | -0.7142 | 3.3738 | 0.8743 | 2.9007 | 0.223 | -0.2882 | 0.238 | 0.3806 | -0.1891 | 0.2799 | -0.1209 | -0.0838 | -0.0085 | 0.5876 | 0.0104 | 0.0339 | 0.2011 | 0.0222 | 0.1367 | 32.9898 | 29.397 | 93.7146 | 6 | 0.8915 | 0.8715 | -0.4532 | 2.8024 | -1.1551 | 0.9741 | 0.0163 | 0.2078 | 0.3123 | -0.4484 | 0.286 | 0.2024 | -0.1517 | 0.0822 | 0.1068 | 0.5843 | -0.003 | 0.0101 | -0.1506 | -0.0156 | 0.1033 | 40.8167 | 49.1858 | 62.7761 | 7 | 1.9492 | 0.0513 | 0.2016 | 3.0725 | 0.6065 | 1.7419 | 0.0951 | 0.4653 | -0.242 | -0.9512 | -0.0839 | 0.6754 | 0.2395 | -0.1977 | 0.0682 | 0.5577 | 0.0089 | -0.2026 | 0.2747 | -0.0662 | 0.3011 | 28.6039 | 72.6058 | 91.4081 | 8 | 0.8459 | -0.5893 | 0.4797 | 5.5625 | -3.799 | 2.7252 | -0.0924 | -0.1485 | -0.1575 | 0.3617 | 0.083 | -0.3343 | -0.2192 | -0.2635 | 0.0089 | 0.2431 | -0.0295 | -0.0957 | 0.1766 | 0.0135 | 0.1807 | 35.1371 | 53.436 | 122.1582 | 9 | 1.2474 | -0.5923 | 0.2008 | 0.6564 | -0.4959 | 1.9927 | 0.2167 | 0.2867 | -0.2434 | -0.8411 | -0.2265 | -0.0434 | 0.4948 | 0.2957 | 0.018 | 0.9195 | 0.2283 | 0.0693 | 0.2196 | -0.0086 | 0.286 | 44.5233 | 15.783 | 72.1765 | 10 | 0.7506 | -0.5007 | 0.1745 | 5.1489 | -2.9357 | 1.8526 | -0.1482 | 0.0509 | 0.2038 | 0.2779 | -0.076 | -0.3717 | -0.2554 | -0.0958 | 0.1504 | 0.5279 | 0.0597 | -0.077 | 0.0706 | 0.0698 | 0.1022 | 40.5564 | 53.0154 | 68.9796 | 11 | 6.0357 | 1.4301 | -0.2063 | 6.0009 | -0.4349 | 5.9143 | 0.0088 | -0.3924 | 0.0039 | -0.1895 | -0.4262 | -0.7244 | 0.1548 | 1.0179 | 0.2949 | 0.4301 | 0.0699 | -0.1118 | 0.3438 | 0.1449 | 0.4451 | 52.3981 | 24.458 | 87.7279 | 12 | 0.4398 | 0.5232 | -0.4265 | 6.6364 | -6.8396 | 7.6429 | -0.1056 | 0.1281 | 0.0878 | -0.3604 | 0.3807 | 0.2799 | 0.1917 | -0.4158 | -0.4391 | 0.4841 | -0.0572 | -0.0655 | 0.1579 | 0.0009 | 0.2519 | 36.1582 | 49.9367 | 66.3679 | 13 | 1.5093 | -0.6866 | -0.2417 | 4.1048 | -0.6355 | 1.3825 | 0.1746 | 0.0416 | -0.5399 | -0.4989 | 0.0012 | 0.7843 | 0.3867 | -0.147 | -0.1063 | 0.589 | 0.0433 | -0.1719 | 0.1896 | 0.0375 | 0.416 | 25.874 | 20.1251 | 77.7747 | 14 | 0.6157 | 1.3424 | -0.5464 | 8.8574 | -4.4086 | 2.762 | -0.0844 | -0.0839 | 0.0088 | 0.384 | -0.2737 | -0.8005 | -0.2287 | 0.1521 | 0.2687 | 0.4663 | 0.0192 | -0.0483 | 0.1516 | 0.0163 | 0.247 | 44.6491 | 50.9082 | 66.426 | 15 | 3.9398 | 0.1078 | -0.5633 | 2.0454 | 1.05 | 3.6442 | 0.0565 | -0.468 | 0.239 | 0.4212 | 0.0034 | -0.3718 | -0.4418 | 0.3517 | -0.1207 | 0.3536 | -0.0715 | -0.1053 | 0.2106 | -0.0417 | 0.1631 | 45.1901 | 83.6725 | 111.1234 | 16 | 2.3341 | 2.8248 | -2.9806 | 4.4991 | -5.1643 | 5.8467 | -0.3366 | 0.0587 | -0.2782 | -0.2456 | 0.2407 | -0.1964 | 0.2789 | -0.3792 | -0.0289 | 0.1663 | -0.0066 | -0.1102 | 0.1735 | 0.0037 | 0.1177 | 33.3944 | 49.2853 | 114.8973 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | CHAIN A AND (RESSEQ 477:508)2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESSEQ 509:571)3 | X-RAY DIFFRACTION | 3 | CHAIN B AND (RESSEQ 477:508)4 | X-RAY DIFFRACTION | 4 | CHAIN B AND (RESSEQ 509:571)5 | X-RAY DIFFRACTION | 5 | CHAIN C AND (RESSEQ 477:508)6 | X-RAY DIFFRACTION | 6 | CHAIN C AND (RESSEQ 509:573)7 | X-RAY DIFFRACTION | 7 | CHAIN D AND (RESSEQ 477:508)8 | X-RAY DIFFRACTION | 8 | CHAIN D AND (RESSEQ 509:571)9 | X-RAY DIFFRACTION | 9 | CHAIN E AND (RESSEQ 477:508)10 | X-RAY DIFFRACTION | 10 | CHAIN E AND (RESSEQ 509:573)11 | X-RAY DIFFRACTION | 11 | CHAIN F AND (RESSEQ 475:508)12 | X-RAY DIFFRACTION | 12 | CHAIN F AND (RESSEQ 509:571)13 | X-RAY DIFFRACTION | 13 | CHAIN G AND (RESSEQ 477:508)14 | X-RAY DIFFRACTION | 14 | CHAIN G AND (RESSEQ 509:573)15 | X-RAY DIFFRACTION | 15 | CHAIN H AND (RESSEQ 477:508)16 | X-RAY DIFFRACTION | 16 | CHAIN H AND (RESSEQ 509:571) | | | | | | | | | | | | | | | |
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