ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | MOLREP | | 位相決定 | PHENIX | (phenix.refine: 1.7.1_743)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | |
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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 4E5U 解像度: 1.95→36.789 Å / SU ML: 0.49 / σ(F): 1.34 / 位相誤差: 21.11 / 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 | 0.2257 | 773 | 5.01 % | Random |
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Rwork | 0.1816 | - | - | - |
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all | 0.1838 | 15434 | - | - |
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obs | 0.1838 | 15434 | 99.5 % | - |
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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 / Bsol: 48.038 Å2 / ksol: 0.328 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- | 2.672 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 2.672 Å2 | 0 Å2 |
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3- | - | - | -5.3441 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.95→36.789 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1604 | 0 | 17 | 78 | 1699 |
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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_d0.007 | 1697 | X-RAY DIFFRACTION | f_angle_d0.996 | 2309 | X-RAY DIFFRACTION | f_dihedral_angle_d12.958 | 659 | X-RAY DIFFRACTION | f_chiral_restr0.065 | 259 | X-RAY DIFFRACTION | f_plane_restr0.005 | 313 | | | | | |
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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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1.948-2.07 | 0.2865 | 134 | 0.218 | 2389 | X-RAY DIFFRACTION | 100 | 2.07-2.2298 | 0.2117 | 123 | 0.199 | 2407 | X-RAY DIFFRACTION | 100 | 2.2298-2.4542 | 0.2841 | 136 | 0.1859 | 2422 | X-RAY DIFFRACTION | 100 | 2.4542-2.8092 | 0.2637 | 117 | 0.2011 | 2445 | X-RAY DIFFRACTION | 100 | 2.8092-3.5388 | 0.2288 | 147 | 0.18 | 2447 | X-RAY DIFFRACTION | 100 | 3.5388-36.7954 | 0.1935 | 116 | 0.1689 | 2551 | X-RAY DIFFRACTION | 98 |
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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 | 6.4159 | -0.4012 | -1.2456 | 7.4778 | 0.4321 | 0.5173 | -0.0121 | -0.8743 | 0.4494 | -0.0077 | 0.5264 | -0.5282 | -0.197 | 1.0869 | -0.42 | 0.2209 | 0.0072 | -0.0471 | 0.3777 | -0.0226 | 0.2811 | -26.4467 | 22.5059 | 19.0026 | 2 | 8.5114 | 2.2055 | 1.0606 | 1.8722 | 3.1612 | 9.132 | -0.1533 | 0.3979 | 1.1028 | -0.7444 | 0.1231 | -0.3976 | -1.6695 | 0.421 | 0.0776 | 0.6007 | -0.0625 | -0.0063 | 0.3067 | 0.0586 | 0.51 | -18.7279 | 32.0297 | 19.1703 | 3 | 1.1433 | 1.1048 | 0.5195 | 5.7771 | 2.2184 | 2.4709 | 0.0079 | 0.0766 | 0.0207 | -0.0664 | 0.0886 | -0.3488 | -0.0294 | 0.2855 | -0.157 | 0.1915 | -0.0309 | 0.0181 | 0.2793 | 0.0292 | 0.2508 | -16.6789 | 9.269 | 17.5123 | 4 | 1.2022 | -0.0226 | 0.3246 | 2.6477 | 0.7121 | 2.3675 | -0.0119 | -0.065 | 0.0056 | -0.0871 | 0.0366 | 0.0467 | -0.1356 | 0.0109 | -0.0196 | 0.211 | 0.0103 | 0.0111 | 0.2682 | 0.0182 | 0.2414 | -28.6733 | 11.8142 | 17.2922 | 5 | 2.2702 | -2.3964 | 2.2941 | 7.4062 | -3.796 | 5.203 | -0.074 | 0.7338 | 0.6289 | 0.235 | -0.6117 | -1.2176 | -0.6421 | 1.5726 | 0.6446 | 0.5173 | -0.0563 | 0.0931 | 0.7412 | 0.0701 | 0.531 | -15.5919 | 12.7566 | 0.6995 | 6 | 4.1226 | -3.9113 | -4.8719 | 4.054 | 3.6472 | 8.4099 | -0.1922 | 0.6895 | -0.3238 | -0.3672 | -0.3744 | 0.2285 | -0.3543 | -0.4621 | 0.5358 | 0.3321 | -0.0276 | -0.0264 | 0.2809 | 0.0107 | 0.2869 | -29.5482 | 15.5184 | 1.4902 | 7 | 8.1362 | 5.0088 | -2.2259 | 4.92 | -3.1323 | 4.9341 | -0.2866 | 0.3032 | 1.6479 | -0.9594 | 0.4012 | 0.5397 | -0.7405 | -0.3893 | -0.081 | 0.6023 | 0.0335 | -0.0205 | 0.4245 | -0.0174 | 0.3613 | -31.1655 | 26.916 | 8.3506 | 8 | 6.3786 | 0.6814 | -1.1665 | 7.3964 | -1.3274 | 4.9837 | -0.1623 | 0.6185 | 0.7199 | -1.2557 | 0.2198 | 1.4462 | -1.5442 | -1.1045 | 0.0768 | 0.7915 | 0.0378 | -0.2987 | 0.429 | 0.0127 | 0.9287 | -27.8121 | 34.8562 | 16.4009 |
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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 -1:15) | A-1 - 15 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 16:30)A16 - 30 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 31:62)A31 - 62 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 63:136)A63 - 136 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 137:159)A137 - 159 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 160:176)A160 - 176 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resseq 177:189)A177 - 189 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resseq 190:209)A190 - 209 | | | | | | | | | | | | | | | |
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