ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHASER | | 位相決定 | | PHENIX | 1.7.3_928精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | HKL-2000 | | データ収集 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.751→42.871 Å / Occupancy max: 1 / Occupancy min: 0.06 / FOM work R set: 0.8611 / SU ML: 0.29 / σ(F): 1.35 / 位相誤差: 21.08 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2018 | 1214 | 5.11 % |
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Rwork | 0.1673 | 22561 | - |
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obs | 0.169 | 23775 | 99.77 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 164.1 Å2 / Biso mean: 72.718 Å2 / Biso min: 21.06 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.751→42.871 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4067 | 0 | 44 | 89 | 4200 |
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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_d0.012 | 4262 | X-RAY DIFFRACTION | f_angle_d1.819 | 5755 | X-RAY DIFFRACTION | f_chiral_restr0.1 | 653 | X-RAY DIFFRACTION | f_plane_restr0.01 | 723 | X-RAY DIFFRACTION | f_dihedral_angle_d12.903 | 1508 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 9 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.751-2.8611 | 0.2687 | 138 | 0.2355 | 2453 | 2591 | 99 | 2.8611-2.9913 | 0.2564 | 137 | 0.2174 | 2513 | 2650 | 100 | 2.9913-3.1489 | 0.2332 | 151 | 0.1931 | 2467 | 2618 | 100 | 3.1489-3.3462 | 0.2233 | 138 | 0.1762 | 2480 | 2618 | 100 | 3.3462-3.6044 | 0.1967 | 136 | 0.1554 | 2502 | 2638 | 100 | 3.6044-3.9669 | 0.1815 | 141 | 0.144 | 2504 | 2645 | 100 | 3.9669-4.5404 | 0.1798 | 133 | 0.1339 | 2506 | 2639 | 100 | 4.5404-5.7182 | 0.1752 | 117 | 0.1522 | 2541 | 2658 | 100 | 5.7182-42.876 | 0.2079 | 123 | 0.1908 | 2595 | 2718 | 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 | 4.93 | 1.0846 | -2.4556 | 6.4651 | -2.1056 | 4.3132 | -0.4427 | 0.4521 | -0.489 | -0.477 | 0.1956 | -0.3504 | 0.669 | -0.1563 | 0.2435 | 0.6285 | -0.13 | 0.0658 | 0.3844 | -0.0137 | 0.4878 | -10.8541 | -34.0397 | -48.4178 | 2 | 1.7541 | 0.84 | -1.8517 | 1.8186 | -1.3102 | 3.0095 | -0.4203 | -0.1261 | -0.2771 | -0.0879 | 0.1246 | -0.0315 | 0.8609 | -0.4107 | 0.1569 | 0.646 | -0.2183 | 0.0203 | 0.4603 | 0.0774 | 0.5816 | -20.5429 | -37.4233 | -34.9301 | 3 | 3.1436 | 0.425 | -2.2534 | 0.9319 | -0.4276 | 2.0056 | -0.3367 | 0.2691 | -0.3955 | -0.089 | -0.0446 | 0.0193 | 0.921 | -0.7019 | 0.1366 | 0.9695 | -0.4373 | 0.0427 | 0.7409 | 0.1279 | 0.6202 | -33.0246 | -43.11 | -27.351 | 4 | 2.7527 | -0.6604 | -0.6851 | 3.9063 | 0.0135 | 4.4839 | 0.098 | -0.0826 | 0.2099 | 0.2967 | 0.0314 | 0.4113 | -0.0097 | -0.4872 | -0.1204 | 0.3142 | -0.0734 | 0.0294 | 0.3814 | 0.0328 | 0.3659 | -20.5589 | -13.5578 | -39.7943 | 5 | 1.6512 | 0.9284 | -1.6226 | 1.479 | -0.7385 | 2.5927 | 0.2264 | -0.0467 | 0.0942 | 0.2094 | 0.012 | 0.2615 | -0.1881 | -0.4566 | -0.1611 | 0.4118 | -0.1029 | 0.0291 | 0.4607 | 0.0864 | 0.4038 | -21.6597 | -17.8645 | -34.5275 | 6 | 1.9459 | -0.2343 | -0.7653 | 1.3272 | -0.3364 | 0.872 | -0.0389 | -0.7512 | -0.304 | 0.1029 | -0.0453 | -0.3247 | 0.6369 | -0.166 | 0.0537 | 1.1383 | -0.2981 | 0.0587 | 0.9541 | 0.2471 | 0.6227 | -31.4496 | -39.9331 | -12.1315 | 7 | 2.8641 | -1.7952 | 0.3637 | 5.3907 | -1.9608 | 1.7961 | 0.3007 | -0.3214 | -0.0159 | 0.1625 | -0.175 | -0.1968 | -0.177 | 0.1909 | -0.1259 | 0.7004 | -0.1865 | 0.039 | 0.8971 | 0.1093 | 0.5379 | -27.5155 | -30.7472 | -19.2776 | 8 | 2.1221 | -0.4673 | -0.6581 | 2.9545 | -1.1423 | 2.3117 | 0.0485 | -0.9241 | -0.5958 | 0.8625 | -0.0095 | 0.07 | 0.4366 | -0.1645 | 0.1229 | 1.0981 | -0.3822 | 0.0727 | 1.2062 | 0.3652 | 0.7395 | -32.5601 | -41.9585 | -7.037 | 9 | 2.0053 | 0.4079 | -0.1394 | 2.2004 | -0.536 | 3.1037 | -0.1079 | 0.1166 | -0.0178 | -0.2952 | 0.0968 | 0.0492 | 0.6442 | -0.4343 | -0.0553 | 0.2645 | -0.0956 | -0.0105 | 0.2248 | -0.065 | 0.3251 | -7.4394 | -16.1002 | -72.0374 | 10 | 0.9492 | -1.0919 | 0.7646 | 2.4519 | 0.0153 | 1.4624 | 0.0963 | -0.2532 | 0.157 | -0.0811 | -0.1961 | -0.2898 | 0.3862 | -0.0659 | 0.0441 | 0.2853 | -0.0326 | -0.0052 | 0.2908 | -0.0189 | 0.2793 | -5.9583 | -9.3884 | -63.7915 | 11 | 1.6119 | -0.7369 | 0.7739 | 3.5135 | -1.3871 | 5.0764 | 0.0359 | 0.6265 | 0.1556 | -0.693 | -0.1231 | 0.3243 | 0.0839 | -0.1236 | 0.0399 | 0.35 | 0.0196 | 0.0355 | 0.4415 | -0.0169 | 0.3414 | -3.649 | -5.5773 | -85.3204 |
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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 (resseq 1:83)A1 - 83 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 84:139)A84 - 139 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 140:219)A140 - 219 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resseq 1:75)B1 - 75 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resseq 76:113)B76 - 113 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resseq 114:155)B114 - 155 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resseq 156:174)B156 - 174 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resseq 175:212)B175 - 212 | 9 | X-RAY DIFFRACTION | 9 | chain 'C' and (resseq 22:61)C22 - 61 | 10 | X-RAY DIFFRACTION | 10 | chain 'C' and (resseq 62:85)C62 - 85 | 11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resseq 86:124)C86 - 124 | | | | | | | | | | | | | | | | | | | | | | |
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