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 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.7_650)精密化 | XDS | | データ削減 | XSCALE | | 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: 3T4J 解像度: 2.3→29.36 Å / SU ML: 0.31 / σ(F): 2.03 / 位相誤差: 21.13 / 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 | 0.2369 | 1420 | 5.05 % | RANDOM |
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Rwork | 0.1784 | - | - | - |
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obs | 0.1814 | 28132 | 97.95 % | - |
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all | - | 28135 | - | - |
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溶媒の処理 | 減衰半径: 0.83 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 49.832 Å2 / ksol: 0.342 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- | 1.6837 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 1.6837 Å2 | -0 Å2 |
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3- | - | - | -3.3674 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→29.36 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4209 | 0 | 39 | 432 | 4680 |
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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 | 4496 | X-RAY DIFFRACTION | f_angle_d0.553 | 6110 | X-RAY DIFFRACTION | f_dihedral_angle_d12.14 | 1719 | X-RAY DIFFRACTION | f_chiral_restr0.043 | 667 | X-RAY DIFFRACTION | f_plane_restr0.002 | 806 | | | | | |
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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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2.2999-2.382 | 0.2876 | 135 | 0.1908 | 2496 | X-RAY DIFFRACTION | 95 | 2.382-2.4773 | 0.2878 | 128 | 0.1891 | 2681 | X-RAY DIFFRACTION | 99 | 2.4773-2.59 | 0.242 | 156 | 0.1876 | 2660 | X-RAY DIFFRACTION | 99 | 2.59-2.7265 | 0.2476 | 139 | 0.1785 | 2671 | X-RAY DIFFRACTION | 99 | 2.7265-2.8972 | 0.2543 | 161 | 0.1812 | 2589 | X-RAY DIFFRACTION | 98 | 2.8972-3.1206 | 0.2706 | 145 | 0.1825 | 2682 | X-RAY DIFFRACTION | 99 | 3.1206-3.4342 | 0.276 | 126 | 0.182 | 2675 | X-RAY DIFFRACTION | 98 | 3.4342-3.9302 | 0.2232 | 129 | 0.1765 | 2689 | X-RAY DIFFRACTION | 98 | 3.9302-4.9478 | 0.1882 | 149 | 0.1492 | 2732 | X-RAY DIFFRACTION | 97 | 4.9478-29.3629 | 0.2243 | 152 | 0.1967 | 2837 | X-RAY DIFFRACTION | 96 |
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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 | 0.0598 | 0.0071 | -0.0215 | 0.0431 | -0.0066 | 0.0257 | 0.0364 | -0.1325 | -0.0412 | 0.0325 | -0.1256 | 0.0283 | 0.0289 | -0.0073 | -0.0115 | 0.0346 | -0.0232 | 0.051 | 0.3411 | 0.038 | 0.0467 | -6.1418 | 13.1499 | 32.5227 | 2 | 0.171 | -0.0415 | -0.0952 | 0.0259 | 0.0244 | 0.0528 | -0.015 | 0.0173 | -0.0113 | -0.0419 | -0.0644 | -0.0216 | -0.0558 | -0.019 | 0.0119 | 0.0273 | 0.0076 | 0.0065 | 0.1298 | 0.0251 | 0.0627 | 10.1308 | 25.996 | 12.9533 | 3 | 0.1821 | -0.0277 | 0.0123 | 0.0323 | -0.011 | 0.0255 | 0.0623 | -0.0331 | -0.0791 | 0.0087 | -0.0015 | 0.048 | 0.0474 | 0.0543 | 0.0401 | -0.0363 | -0.0095 | 0.0336 | 0.2613 | 0.0053 | 0.0608 | 6.394 | 16.6352 | 24.3748 | 4 | 0.0089 | 0.0005 | -0.0071 | 0.0056 | 0.0002 | 0.0134 | 0.0287 | -0.0688 | -0.0023 | 0.0448 | -0.0579 | -0.0014 | -0.0047 | 0.005 | -0.0138 | 0.0818 | -0.0459 | 0.0119 | 0.3779 | 0.0595 | 0.0694 | 4.6454 | 13.3881 | 47.1787 | 5 | 0.0714 | -0.0022 | 0.0163 | 0.061 | 0.0458 | 0.0416 | 0.0186 | -0.0194 | 0.0137 | 0.0623 | 0.0127 | -0.0244 | 0.0374 | 0.0091 | -0.0126 | 0.0737 | 0.0269 | -0.0499 | 0.2528 | 0.0914 | 0.0616 | -16.5801 | -0.2857 | 36.6683 | 6 | 0.0087 | -0.008 | 0.0069 | 0.0083 | -0.0076 | 0.0074 | 0.0093 | 0.0419 | 0.0121 | -0.0254 | -0.0127 | -0.0062 | -0.0122 | 0.0034 | -0.0012 | 0.0884 | 0.0555 | 0.0316 | 0.2195 | 0.0764 | 0.127 | -14.1124 | 12.2778 | 8.9199 | 7 | 0.0292 | 0.0174 | 0.0144 | 0.0177 | 0.0026 | 0.0025 | 0.0313 | -0.0022 | -0.0189 | -0.0291 | -0.0094 | -0.0145 | 0.0016 | -0.0663 | 0.0021 | -0.2773 | 0.1347 | -0.187 | 0.2348 | 0.0854 | -0.0042 | -29.4069 | 5.6359 | 10.0577 | 8 | 0.137 | -0.069 | -0.0588 | 0.081 | -0.0036 | 0.052 | 0.0226 | 0.0222 | 0.0815 | 0.0215 | 0.041 | -0.0209 | -0.0285 | -0.0485 | -0.0014 | 0.0469 | 0.0201 | -0.0343 | 0.2099 | 0.0624 | 0.0929 | -28.4048 | 9.6933 | 20.6866 | 9 | 0.0013 | 0.0006 | 0.002 | 0.0037 | -0.0013 | 0.005 | 0.018 | 0.0251 | -0.0049 | 0.007 | 0.0143 | 0.008 | 0.0165 | 0.0004 | -0.0166 | 0.1896 | 0.1064 | -0.0493 | 0.3024 | 0.0227 | 0.1378 | -16.0844 | -11.7567 | 31.6989 | 10 | 0.0094 | 0.0161 | -0.0192 | 0.0251 | -0.0329 | 0.118 | 0.0032 | 0.0304 | -0.0133 | 0.0091 | 0.0386 | 0.0178 | 0.0006 | -0.0601 | -0.0165 | 0.1363 | 0.013 | 0.0092 | 0.2916 | 0.0239 | 0.139 | -30.378 | -8.7693 | 36.9634 | 11 | 0.0455 | 0.0095 | 0.0353 | 0.0307 | 0.003 | 0.0311 | 0.0212 | 0.0247 | 0.0297 | 0.0219 | 0.0021 | -0.005 | -0.0011 | -0.0157 | -0.003 | 0.0731 | 0.0667 | -0.0268 | 0.1708 | 0.0646 | 0.0875 | -25.9052 | -4.1605 | 40.4586 |
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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 (resseq 126:197)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 198:244)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 245:334)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 335:393)5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resseq 127:171)6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resseq 172:190)7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resseq 191:272)8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resseq 273:323)9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resseq 324:341)10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resseq 342:370)11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resseq 371:393) | | | | | | | | | | |
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