ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.8.1_1168)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHENIX | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.16→46.508 Å / SU ML: 0.22 / σ(F): 1.34 / 位相誤差: 22.98 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2078 | 2010 | 4.75 % |
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Rwork | 0.1804 | - | - |
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obs | 0.1817 | 42327 | 99.64 % |
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all | - | 45548 | - |
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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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精密化ステップ | サイクル: LAST / 解像度: 2.16→46.508 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3501 | 0 | 0 | 322 | 3823 |
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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_d0.008 | 3573 | X-RAY DIFFRACTION | f_angle_d1.036 | 4846 | X-RAY DIFFRACTION | f_dihedral_angle_d13.494 | 1299 | X-RAY DIFFRACTION | f_chiral_restr0.075 | 540 | X-RAY DIFFRACTION | f_plane_restr0.004 | 634 | | | | | |
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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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2.16-2.2159 | 0.3061 | 133 | 0.2318 | 2818 | X-RAY DIFFRACTION | 99 | 2.2159-2.2758 | 0.2602 | 146 | 0.221 | 2820 | X-RAY DIFFRACTION | 100 | 2.2758-2.3427 | 0.2604 | 137 | 0.2082 | 2857 | X-RAY DIFFRACTION | 100 | 2.3427-2.4183 | 0.2627 | 139 | 0.202 | 2848 | X-RAY DIFFRACTION | 100 | 2.4183-2.5048 | 0.2441 | 145 | 0.2051 | 2865 | X-RAY DIFFRACTION | 100 | 2.5048-2.605 | 0.2669 | 138 | 0.2113 | 2835 | X-RAY DIFFRACTION | 100 | 2.605-2.7236 | 0.2764 | 140 | 0.2033 | 2854 | X-RAY DIFFRACTION | 100 | 2.7236-2.8672 | 0.2852 | 147 | 0.2078 | 2867 | X-RAY DIFFRACTION | 100 | 2.8672-3.0468 | 0.2047 | 142 | 0.2043 | 2849 | X-RAY DIFFRACTION | 100 | 3.0468-3.282 | 0.2224 | 147 | 0.197 | 2889 | X-RAY DIFFRACTION | 100 | 3.282-3.6121 | 0.2017 | 141 | 0.1698 | 2890 | X-RAY DIFFRACTION | 100 | 3.6121-4.1345 | 0.1719 | 146 | 0.1577 | 2887 | X-RAY DIFFRACTION | 99 | 4.1345-5.208 | 0.1515 | 151 | 0.1366 | 2943 | X-RAY DIFFRACTION | 100 | 5.208-46.5188 | 0.2063 | 158 | 0.1891 | 3095 | X-RAY DIFFRACTION | 99 |
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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 | 2.2027 | 0.3272 | -0.676 | 2.1921 | 0.8771 | 3.12 | -0.11 | 0.5582 | 0.4561 | -0.7003 | 0.0464 | -0.0807 | -0.7987 | 0.2877 | 0.0127 | 0.5808 | -0.1593 | 0.0003 | 0.4209 | 0.0743 | 0.3173 | -30.3117 | 12.2482 | -29.437 | 2 | 4.3422 | -0.6469 | 0.1976 | 1.4663 | 0.1351 | 2.3157 | -0.0028 | 0.4039 | -0.0531 | -0.4513 | 0.0108 | -0.0752 | -0.3572 | 0.1739 | 0.0384 | 0.4363 | -0.1201 | 0.0254 | 0.3825 | 0.0256 | 0.3321 | -31.5361 | 4.9888 | -29.7942 | 3 | 1.2419 | 0.73 | -0.0103 | 1.6429 | 0.2251 | 2.7833 | -0.0796 | 0.212 | -0.1866 | -0.0413 | 0.1081 | -0.2597 | 0.2128 | 0.5365 | -0.0119 | 0.2521 | 0.0489 | -0.0017 | 0.3736 | -0.0519 | 0.3246 | -30.0858 | -16.0886 | -27.0562 | 4 | 2.0734 | 0.01 | 1.1012 | 2.9379 | 0.4667 | 2.6993 | -0.0747 | -0.6757 | -0.3062 | 0.3309 | 0.0163 | 0.1993 | 0.4274 | -0.2316 | 0.0269 | 0.3446 | 0.0308 | 0.0316 | 0.4508 | 0.0878 | 0.2976 | -39.9518 | -17.8486 | -6.578 | 5 | 1.9786 | 0.5154 | -1.098 | 4.9972 | -0.2792 | 7.8827 | 0.0677 | -1.162 | -0.2643 | 0.5523 | 0.3356 | 1.352 | 0.4734 | -1.2569 | -0.4325 | 0.781 | -0.1232 | 0.0881 | 0.7843 | 0.1994 | 0.6545 | -46.7825 | -25.1614 | -2.1655 | 6 | 3.2776 | 0.5363 | 0.2638 | 1.4285 | 0.6842 | 2.3174 | 0.0619 | -0.1521 | 0.014 | 0.1422 | -0.0103 | -0.1554 | 0.3181 | 0.3983 | -0.0505 | 0.3207 | 0.0729 | -0.018 | 0.4535 | 0.0576 | 0.3129 | -31.5212 | -13.755 | -7.5166 | 7 | 0.9862 | 0.1753 | -0.0671 | 1.2836 | 0.0647 | 2.0097 | -0.0868 | -0.0636 | -0.0957 | -0.0734 | 0.0271 | -0.1631 | -0.1568 | 0.3842 | 0.0611 | 0.2614 | -0.0534 | 0.0043 | 0.3135 | -0.0208 | 0.2885 | -26.9023 | 7.8157 | -9.2592 |
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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 RESID 38:126)2 | X-RAY DIFFRACTION | 2 | (CHAIN A AND RESID 127:155)3 | X-RAY DIFFRACTION | 3 | (CHAIN A AND RESID 156:271)4 | X-RAY DIFFRACTION | 4 | (CHAIN B AND RESID 35:109)5 | X-RAY DIFFRACTION | 5 | (CHAIN B AND RESID 110:114)6 | X-RAY DIFFRACTION | 6 | (CHAIN B AND RESID 115:156)7 | X-RAY DIFFRACTION | 7 | (CHAIN B AND RESID 157:271) | | | | | | |
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