ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | PDB_EXTRACT | 3.28 | データ抽出 | XDS | | データ削減 | XSCALE | | 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: フーリエ合成 / 解像度: 1.99→45.84 Å / SU ML: 0.29 / 交差検証法: THROUGHOUT / σ(F): 1.23 / 位相誤差: 36.58 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2587 | 2219 | 5.01 % |
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Rwork | 0.2247 | - | - |
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obs | 0.2264 | 44268 | 99.65 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.2 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: 1.99→45.84 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2344 | 0 | 13 | 61 | 2418 |
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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_d0.002 | 2386 | X-RAY DIFFRACTION | f_angle_d0.493 | 3223 | X-RAY DIFFRACTION | f_dihedral_angle_d12.428 | 905 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 390 | X-RAY DIFFRACTION | f_plane_restr0.011 | 417 | | | | | |
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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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1.99-2.03 | 0.4941 | 146 | 0.4747 | 2580 | X-RAY DIFFRACTION | 100 | 2.03-2.08 | 0.4456 | 140 | 0.4529 | 2650 | X-RAY DIFFRACTION | 100 | 2.08-2.13 | 0.4428 | 133 | 0.4246 | 2622 | X-RAY DIFFRACTION | 100 | 2.13-2.19 | 0.4461 | 141 | 0.3805 | 2635 | X-RAY DIFFRACTION | 100 | 2.19-2.25 | 0.2992 | 136 | 0.3412 | 2620 | X-RAY DIFFRACTION | 100 | 2.25-2.33 | 0.3193 | 144 | 0.3197 | 2675 | X-RAY DIFFRACTION | 100 | 2.33-2.41 | 0.312 | 136 | 0.2939 | 2593 | X-RAY DIFFRACTION | 100 | 2.41-2.51 | 0.3333 | 140 | 0.2875 | 2677 | X-RAY DIFFRACTION | 100 | 2.51-2.62 | 0.39 | 140 | 0.2895 | 2610 | X-RAY DIFFRACTION | 100 | 2.62-2.76 | 0.2883 | 139 | 0.2437 | 2629 | X-RAY DIFFRACTION | 100 | 2.76-2.93 | 0.2763 | 132 | 0.255 | 2642 | X-RAY DIFFRACTION | 100 | 2.93-3.16 | 0.2695 | 135 | 0.227 | 2597 | X-RAY DIFFRACTION | 98 | 3.16-3.48 | 0.2391 | 135 | 0.2068 | 2630 | X-RAY DIFFRACTION | 100 | 3.48-3.98 | 0.2039 | 142 | 0.1729 | 2665 | X-RAY DIFFRACTION | 100 | 3.98-5.01 | 0.1818 | 146 | 0.153 | 2614 | X-RAY DIFFRACTION | 100 | 5.01-45.84 | 0.2285 | 134 | 0.1894 | 2610 | 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 | 7.0192 | 0.842 | -1.9398 | 4.9439 | -0.992 | 3.2113 | 0.6438 | -0.2128 | 0.3009 | 1.3015 | -0.433 | -0.1373 | -0.0653 | 0.1732 | -0.1513 | 0.9667 | -0.0832 | -0.033 | 0.436 | 0.0179 | 0.3999 | -22.646 | -0.699 | -4.173 | 2 | 2.8197 | 1.0787 | -0.8078 | 7.8021 | -0.0386 | 5.7271 | 0.2138 | 0.1063 | -0.2093 | -0.1468 | -0.0768 | 0.0615 | -0.0092 | -0.2911 | -0.0277 | 0.4166 | -0.002 | -0.0108 | 0.3186 | -0.0028 | 0.3298 | -20.848 | -1.311 | -16.525 | 3 | 4.6456 | -2.3758 | 1.1486 | 6.5665 | 0.2712 | 4.105 | -0.201 | 0.242 | -0.2033 | -0.0712 | -0.026 | -0.4616 | -0.3843 | 0.1375 | 0.119 | 0.5036 | -0.0077 | -0.0687 | 0.3062 | 0.0106 | 0.3959 | -17.559 | -3.748 | -17.57 | 4 | 3.8979 | 0.9661 | -0.1302 | 2.5512 | 1.4098 | 0.9523 | 0.2153 | 0.451 | 0.1615 | -1.0967 | 0.1734 | 0.1492 | -0.9694 | 0.5161 | -0.2038 | 0.8508 | -0.0369 | 0.0456 | 0.4131 | -0.0045 | 0.3172 | -16.355 | 8.716 | -24.669 | 5 | 1.1231 | 0.3658 | -0.252 | 6.6284 | -0.8518 | 3.153 | 0.3778 | -0.1011 | 0.1937 | 0.0294 | -0.2806 | -0.5308 | -0.2913 | 0.2739 | 0.0024 | 0.7148 | -0.0421 | 0.0139 | 0.4127 | -0.032 | 0.4186 | -14.486 | 12.189 | -15.965 | 6 | 1.9045 | 0.9031 | 0.6773 | 3.5162 | -3.9325 | 6.1475 | 0.672 | 0.0698 | 0.5059 | 1.0348 | -0.1548 | 0.2766 | -2.0789 | 0.2619 | -0.1554 | 0.9787 | -0.0735 | 0.0927 | 0.5228 | -0.1088 | 0.517 | -16.555 | 15.877 | -9.282 | 7 | 9.2123 | 2.0642 | 3.0714 | 4.1421 | 0.0314 | 5.6502 | 0.341 | -0.8034 | 0.3643 | 0.3286 | -0.3468 | -0.1636 | -0.2461 | -0.1934 | 0.1278 | 1.0416 | -0.0591 | 0.049 | 0.48 | -0.0317 | 0.5257 | -25.265 | 9.503 | -2.723 | 8 | 3.6142 | -0.8505 | -0.0166 | 6.1576 | -0.3927 | 5.8152 | -0.0942 | 0.0522 | 0.0746 | -0.1858 | -0.1053 | -0.2184 | 0.1919 | -0.1347 | 0.1823 | 0.502 | -0.0444 | 0.0166 | 0.3208 | 0.0021 | 0.4025 | -18.007 | -20.468 | -17.415 | 9 | 3.137 | -3.0126 | 2.7792 | 8.107 | -0.7035 | 6.3318 | -0.0358 | -0.0857 | 0.2151 | 1.1098 | 0.2397 | -0.6582 | 0.2962 | 0.322 | -0.1391 | 0.6983 | -0.035 | -0.1121 | 0.4288 | 0.0069 | 0.4912 | -12.348 | -33.221 | -6.992 | 10 | 7.858 | -0.0278 | -0.9668 | 5.4259 | -0.7515 | 6.1462 | 0.0725 | 0.1436 | -0.7123 | -0.2989 | 0.0097 | -0.7983 | 0.6756 | 0.2267 | -0.0726 | 0.5634 | 0.0375 | -0.0154 | 0.3579 | 0.0559 | 0.4305 | -11.458 | -30.198 | -15.791 | 11 | 6.4503 | -2.4172 | 2.6164 | 5.3539 | -3.7556 | 8.4208 | 0.7234 | 0.493 | 0.0497 | -0.814 | -0.36 | -0.0535 | 0.9057 | -0.0703 | -0.2971 | 0.7687 | 0.0152 | 0.0583 | 0.4004 | -0.017 | 0.4756 | -14.332 | -34.07 | -24.489 |
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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 5:25 )A5 - 25 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 26:62 )A26 - 62 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 63:83 )A63 - 83 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 84:93 )A84 - 93 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 94:132 )A94 - 132 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN A AND RESID 133:141 )A133 - 141 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN A AND RESID 142:155 )A142 - 155 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN B AND RESID 5:83 )B5 - 83 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN B AND RESID 84:113 )B84 - 113 | 10 | X-RAY DIFFRACTION | 10 | ( CHAIN B AND RESID 114:132 )B114 - 132 | 11 | X-RAY DIFFRACTION | 11 | ( CHAIN B AND RESID 133:156 )B133 - 156 | | | | | | | | | | | | | | | | | | | | | | |
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