ソフトウェア | 名称 | バージョン | 分類 |
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XDS | | データスケーリング | MOLREP | | 位相決定 | PHENIX | (phenix.refine: 1.8.1_1168)精密化 | XDS | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 4EFP 解像度: 2.1→38.1 Å / SU ML: 0.36 / Isotropic thermal model: isotropic / σ(F): 1.35 / 位相誤差: 33.04 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2715 | 1325 | 5 % | RANDOM |
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Rwork | 0.2161 | - | - | - |
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obs | 0.2188 | 26475 | 91.08 % | - |
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all | - | 29081 | - | - |
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溶媒の処理 | 減衰半径: 0.8 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso mean: 34.8 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→38.1 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3842 | 0 | 1 | 124 | 3967 |
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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_d0.019 | 3979 | X-RAY DIFFRACTION | f_angle_d1.81 | 5402 | X-RAY DIFFRACTION | f_dihedral_angle_d16.449 | 1470 | X-RAY DIFFRACTION | f_chiral_restr0.105 | 563 | X-RAY DIFFRACTION | f_plane_restr0.01 | 697 | | | | | |
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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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2.1-2.1841 | 0.3961 | 139 | 0.3239 | 2617 | X-RAY DIFFRACTION | 86 | 2.1841-2.2835 | 0.4663 | 69 | 0.4253 | 1330 | X-RAY DIFFRACTION | 44 | 2.2835-2.4039 | 0.3934 | 153 | 0.2797 | 2892 | X-RAY DIFFRACTION | 97 | 2.4039-2.5544 | 0.3749 | 159 | 0.2774 | 3017 | X-RAY DIFFRACTION | 99 | 2.5544-2.7516 | 0.3637 | 159 | 0.2662 | 3025 | X-RAY DIFFRACTION | 99 | 2.7516-3.0284 | 0.2881 | 159 | 0.2386 | 3021 | X-RAY DIFFRACTION | 99 | 3.0284-3.4664 | 0.2708 | 160 | 0.2158 | 3040 | X-RAY DIFFRACTION | 99 | 3.4664-4.3663 | 0.2038 | 160 | 0.1715 | 3050 | X-RAY DIFFRACTION | 98 | 4.3663-38.1701 | 0.2227 | 167 | 0.1776 | 3158 | 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 | 1.8776 | -0.4866 | 0.1693 | 1.6395 | 0.1495 | 2.0755 | 0.1374 | 1.404 | 0.0856 | -0.5452 | -0.0513 | 0.2885 | 0.2008 | -0.8353 | -0.1399 | 0.3852 | 0.0097 | -0.0221 | 0.9304 | 0.0694 | 0.398 | 11.3772 | 9.0116 | -22.3078 | 2 | 2.5366 | -0.5574 | 0.395 | 2.3426 | -1.8064 | 3.078 | -0.0693 | -0.3505 | -0.0644 | -0.0325 | 0.5422 | 0.2965 | 0.088 | -1.2093 | -0.1941 | 0.2462 | -0.0011 | -0.0341 | 0.5877 | 0.1296 | 0.3536 | 11.3501 | 7.3382 | 2.1569 | 3 | 2.7026 | -0.3769 | 1.3436 | 0.7645 | -0.3076 | 3.335 | -0.0149 | -0.6616 | 0.1447 | 0.2015 | 0.1857 | -0.1405 | -0.3025 | -0.4238 | -0.0655 | 0.2315 | 0.063 | 0.0172 | 0.1685 | 0.0577 | 0.2864 | 21.266 | 7.3324 | 7.8869 | 4 | 2.0098 | -0.0762 | 0.4839 | 1.6018 | -0.9925 | 3.6266 | 0.2047 | -0.0985 | -0.4933 | -0.1421 | 0.2524 | 0.2293 | 0.7567 | -0.436 | -0.1419 | 0.2985 | -0.05 | -0.0618 | 0.2712 | 0.1662 | 0.3872 | 16.361 | -2.8577 | 3.5612 | 5 | 3.0986 | -0.5611 | 0.6828 | 0.9694 | -0.0923 | 2.2069 | 0.0665 | -1.1859 | 0.0254 | -0.1326 | -0.0676 | -0.3415 | -0.0733 | 0.697 | 0.0274 | 0.664 | -0.0381 | 0.0241 | 1.0865 | -0.2799 | 0.5421 | 49.9955 | 0.3521 | 55.2712 | 6 | 2.0807 | 0.5702 | -0.0315 | 1.8654 | 0.1401 | 2.1882 | 0.257 | -0.9499 | 0.0577 | 0.0115 | -0.1782 | -0.2632 | 0.1382 | -0.0978 | -0.0928 | 0.3956 | -0.0051 | -0.0364 | 0.9779 | -0.1671 | 0.4302 | 50.2304 | -4.1325 | 47.1216 | 7 | 1.72 | 0.0003 | 0.1414 | 0.3014 | 0.0147 | 1.108 | 0.3444 | -0.4409 | -0.2697 | 1.0428 | 0.1447 | -0.1205 | 0.2602 | 1.0442 | -0.2087 | 0.4874 | -0.0159 | -0.0599 | 0.7222 | -0.0074 | 0.3677 | 48.5929 | -10.3953 | 34.0742 | 8 | 1.8274 | -0.1732 | 0.2291 | 1.2756 | 1.1767 | 1.0578 | -0.0631 | 0.7598 | -0.616 | -0.3281 | 0.1253 | -0.1785 | -0.236 | 0.0059 | -0.0789 | 0.2603 | 0.1058 | -0.0188 | 0.0978 | 0.1242 | 0.3597 | 38.4102 | -10.7979 | 17.3816 | 9 | 3.3011 | -0.7436 | 0.4385 | 0.583 | -0.8124 | 3.3837 | 0.0735 | -0.2072 | 0.2946 | 0.1987 | 0.2078 | -0.1992 | -0.0516 | 0.3966 | -0.1833 | 0.2379 | -0.0178 | 0.0639 | 0.154 | -0.0289 | 0.3028 | 44.0007 | -5.4452 | 24.9293 | 10 | 0.7325 | -1.0295 | -0.2721 | 1.6273 | 0.7876 | 2.6903 | 0.1651 | -0.2743 | 0.3825 | -0.1616 | 0.1867 | -0.0544 | -0.5042 | -0.4033 | -0.3174 | 0.3457 | 0.0446 | 0.0481 | 0.3712 | 0.0656 | 0.3023 | 32.0498 | 0.3571 | 21.8012 | 11 | 3.6191 | 0.0139 | 0.1958 | 2.9372 | -0.4231 | 2.9131 | 0.1991 | -0.499 | -0.0319 | 0.3716 | -0.0162 | 0.0052 | 0.1717 | -0.2759 | -0.1233 | 0.268 | -0.0072 | 0.0015 | 0.2807 | 0.068 | 0.2315 | 34.0144 | -10.1987 | 31.9557 |
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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 5:51 )2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESID 52:124 )3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESID 125:175 )4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESID 176:239 )5 | X-RAY DIFFRACTION | 5 | CHAIN B AND (RESID 5:35 )6 | X-RAY DIFFRACTION | 6 | CHAIN B AND (RESID 36:76 )7 | X-RAY DIFFRACTION | 7 | CHAIN B AND (RESID 77:94 )8 | X-RAY DIFFRACTION | 8 | CHAIN B AND (RESID 95:114 )9 | X-RAY DIFFRACTION | 9 | CHAIN B AND (RESID 115:155 )10 | X-RAY DIFFRACTION | 10 | CHAIN B AND (RESID 156:179 )11 | X-RAY DIFFRACTION | 11 | CHAIN B AND (RESID 180:239 ) | | | | | | | | | | |
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