ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (PHENIX.REFINE)精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHASER | | 位相決定 | |
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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 4C98 解像度: 3→73.083 Å / SU ML: 0.38 / σ(F): 1.99 / 位相誤差: 28.57 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2907 | 935 | 5 % |
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Rwork | 0.2436 | - | - |
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obs | 0.246 | 18676 | 99.71 % |
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溶媒の処理 | 減衰半径: 1.11 Å / VDWプローブ半径: 1.3 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 36.413 Å2 / ksol: 0.349 e/Å3 |
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原子変位パラメータ | Biso mean: 58.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 10.8857 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 10.8857 Å2 | 0 Å2 |
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3- | - | - | -21.7715 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3→73.083 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4062 | 548 | 0 | 15 | 4625 |
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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_d0.005 | 4792 | X-RAY DIFFRACTION | f_angle_d0.942 | 6639 | X-RAY DIFFRACTION | f_dihedral_angle_d15.921 | 1855 | X-RAY DIFFRACTION | f_chiral_restr0.048 | 743 | X-RAY DIFFRACTION | f_plane_restr0.005 | 766 | | | | | |
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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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3.0001-3.1583 | 0.3631 | 129 | 0.3296 | 2446 | X-RAY DIFFRACTION | 100 | 3.1583-3.3561 | 0.3172 | 130 | 0.2933 | 2473 | X-RAY DIFFRACTION | 100 | 3.3561-3.6153 | 0.3198 | 132 | 0.2768 | 2495 | X-RAY DIFFRACTION | 100 | 3.6153-3.9791 | 0.3016 | 132 | 0.2471 | 2508 | X-RAY DIFFRACTION | 100 | 3.9791-4.5548 | 0.299 | 132 | 0.2091 | 2521 | X-RAY DIFFRACTION | 100 | 4.5548-5.7382 | 0.2536 | 135 | 0.2011 | 2573 | X-RAY DIFFRACTION | 100 | 5.7382-73.1044 | 0.2625 | 145 | 0.2423 | 2725 | 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 | 0.4647 | 0.2923 | -0.2699 | 0.3732 | 0.0583 | 0.4035 | -0.0635 | -0.1853 | 0.0292 | -0.1408 | 0.0747 | -0.1089 | -0.3595 | 0.3135 | 0.0048 | 0.3416 | -0.0813 | -0.0177 | 0.3379 | -0.0328 | 0.2577 | 44.6402 | 76.8736 | 315.471 | 2 | 0.1021 | 0.0458 | -0.0162 | 0.2116 | 0.0841 | 0.0513 | 0.0354 | 0.1341 | -0.1015 | -0.1282 | 0.1363 | -0.1193 | 0.0811 | 0.0273 | 0.1252 | 0.6477 | 0.0307 | -0.1263 | 0.6399 | -0.1562 | 0.349 | 43.7245 | 75.1505 | 304.2045 | 3 | 0.24 | -0.1306 | 0.0286 | 0.0849 | -0.0375 | 0.0392 | -0.0802 | -0.1049 | -0.3337 | -0.0781 | 0.0277 | -0.0895 | -0.0818 | 0.1231 | 0.0016 | 0.4945 | -0.0316 | 0.05 | 0.455 | -0.0565 | 0.3081 | 49.9672 | 70.2372 | 312.115 | 4 | 0.5975 | -0.0217 | 0.3057 | 0.4683 | -0.3286 | 0.5333 | -0.0906 | 0.0346 | 0.1344 | 0.1065 | 0.0986 | -0.1236 | 0.0187 | -0.3586 | -0.2239 | 0.1767 | -0.0336 | 0.0268 | 0.4344 | -0.0224 | 0.2048 | 29.9869 | 69.5339 | 328.3637 | 5 | 0.0288 | -0.0827 | -0.0016 | 0.3343 | 0.0185 | 0.0004 | 0.037 | 0.2249 | -0.1584 | -0.0373 | 0.0658 | 0.3207 | -0.0649 | -0.1655 | 0.1064 | 0.2846 | -0.069 | -0.0586 | 0.6656 | 0.1142 | 0.4296 | 23.3653 | 70.3305 | 320.9707 | 6 | 0.2338 | 0.2794 | -0.0612 | 1.0439 | 0.2604 | 0.278 | -0.0353 | -0.1307 | -0.0805 | 0.0806 | 0.2799 | -0.3253 | -0.0553 | 0.0832 | 0.7573 | 0.0931 | -0.0974 | -0.0075 | 0.5347 | -0.049 | 0.1701 | 29.1006 | 68.1236 | 332.4504 | 7 | 0.0987 | 0.0842 | -0.076 | 0.079 | -0.0395 | 0.3246 | -0.0991 | 0.2474 | -0.1063 | -0.1321 | 0.0487 | 0.102 | 0.0891 | -0.3813 | -0.0674 | 0.1438 | -0.1154 | 0.0079 | 0.4776 | -0.0181 | 0.2958 | 30.92 | 66.5847 | 322.8149 | 8 | 0.2728 | 0.1362 | -0.1056 | 0.1056 | -0.0797 | 0.0575 | -0.0172 | 0.0612 | 0.1045 | -0.0149 | -0.0816 | 0.2507 | 0.1011 | -0.0945 | -0.0071 | 0.2832 | -0.009 | -0.0176 | 0.4725 | -0.0176 | 0.272 | 34.4003 | 55.4291 | 368.1208 | 9 | 0.0038 | -0.0057 | -0.0063 | 0.0085 | -0.0106 | 0.0186 | 0.0812 | 0.017 | 0.1447 | 0.0101 | -0.1898 | 0.0858 | 0.0429 | -0.078 | -0.0028 | 0.147 | -0.0147 | 0.0598 | 0.3674 | -0.1066 | 0.3259 | 24.2126 | 53.2771 | 368.9752 | 10 | 0.057 | -0.0434 | 0.1041 | 0.4193 | -0.0028 | 0.4327 | -0.0483 | -0.0225 | 0.0726 | 0.0584 | 0.001 | 0.0863 | 0.123 | -0.3743 | 0.1008 | 0.2687 | 0.0331 | 0.093 | 0.6775 | -0.0604 | 0.3798 | 27.2218 | 59.2237 | 365.572 | 11 | 1.2355 | -0.7045 | -0.4791 | 0.6464 | 0.285 | 0.2179 | -0.1603 | -0.1898 | -0.3248 | 0.1891 | 0.0603 | 0.1943 | 0.2274 | 0.0178 | 0.2699 | 0.182 | 0.0347 | 0.0667 | 0.6255 | -0.0917 | 0.1536 | 33.0781 | 58.8723 | 373.6254 | 12 | 0.2348 | 0.0591 | 0.0744 | 0.3972 | -0.3119 | 0.313 | -0.0772 | -0.0986 | 0.0333 | 0.2486 | 0.049 | 0.2031 | -0.3804 | -0.43 | 0.0948 | 0.2966 | 0.1438 | 0.0428 | 0.5382 | -0.061 | 0.3912 | 26.4866 | 73.8455 | 354.2383 | 13 | 0.5128 | -0.0672 | -0.2574 | 0.0565 | 0.0955 | 0.5239 | 0.1402 | -0.1578 | 0.2014 | 0.0794 | -0.0551 | -0.0754 | -0.4054 | -0.1619 | -0.3801 | -0.168 | 0.2735 | 0.1759 | 0.1609 | -0.1337 | 0.2124 | 30.0603 | 73.3239 | 351.9003 | 14 | 0.2651 | 0.159 | -0.0856 | 1.0901 | 0.4176 | 0.2913 | 0.0183 | -0.0558 | -0.0569 | 0.1025 | 0.0343 | -0.4862 | -0.1878 | 0.0409 | 0.1406 | 0.8691 | 0.2426 | 0.2589 | 0.3468 | 0.1798 | 0.6063 | 30.2582 | 90.8605 | 330.0501 | 15 | 0.1911 | -0.2181 | -0.0828 | 0.2523 | 0.1024 | 0.1546 | 0.0445 | -0.0517 | 0.2667 | -0.0031 | 0.1479 | -0.2192 | -0.3274 | 0.0237 | 0.0167 | 0.4413 | 0.0875 | 0.147 | 0.4061 | 0.0747 | 0.5963 | 29.9022 | 83.5968 | 326.1277 | 16 | 1.3536 | 0.5208 | -0.0871 | 0.2183 | -0.1298 | 0.3733 | 0.0137 | 0.1458 | -0.2979 | -0.0344 | -0.1126 | -0.2168 | 0.1227 | -0.1432 | -0.2304 | 0.1526 | 0.1571 | -0.0059 | 0.9814 | -0.0844 | 0.3577 | 14.3503 | 59.8611 | 350.704 |
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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 1:76)2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESSEQ 77:91)3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESSEQ 92:121)4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESSEQ 122:160)5 | X-RAY DIFFRACTION | 5 | CHAIN A AND (RESSEQ 161:181)6 | X-RAY DIFFRACTION | 6 | CHAIN A AND (RESSEQ 182:231)7 | X-RAY DIFFRACTION | 7 | CHAIN A AND (RESSEQ 232:264)8 | X-RAY DIFFRACTION | 8 | CHAIN B AND (RESSEQ -1:17) | 9 | X-RAY DIFFRACTION | 9 | CHAIN B AND (RESSEQ 18:33)10 | X-RAY DIFFRACTION | 10 | CHAIN B AND (RESSEQ 34:74)11 | X-RAY DIFFRACTION | 11 | CHAIN B AND (RESSEQ 75:121)12 | X-RAY DIFFRACTION | 12 | CHAIN B AND (RESSEQ 122:181)13 | X-RAY DIFFRACTION | 13 | CHAIN B AND (RESSEQ 182:264)14 | X-RAY DIFFRACTION | 14 | CHAIN C AND (RESSEQ 16:23)15 | X-RAY DIFFRACTION | 15 | CHAIN C AND (RESSEQ 24:29)16 | X-RAY DIFFRACTION | 16 | CHAIN D AND (RESSEQ 16:29) | | | | | | | | | | | | | | |
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