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 | iMOSFLM | | データ削減 | Aimless | | 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 5FJC 解像度: 2.5→58.015 Å / SU ML: 0.52 / σ(F): 1.34 / 位相誤差: 40.06 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.289 | 1076 | 5.4 % |
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Rwork | 0.2385 | - | - |
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obs | 0.2414 | 11185 | 98.62 % |
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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 |
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原子変位パラメータ | Biso mean: 116.36 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→58.015 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 2030 | 42 | 15 | 2087 |
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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 | 2305 | X-RAY DIFFRACTION | f_angle_d0.636 | 3593 | X-RAY DIFFRACTION | f_dihedral_angle_d17.187 | 1139 | X-RAY DIFFRACTION | f_chiral_restr0.035 | 475 | X-RAY DIFFRACTION | f_plane_restr0.005 | 96 | | | | | |
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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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2.5003-2.6141 | 0.4609 | 164 | 0.4432 | 2316 | X-RAY DIFFRACTION | 98 | 2.6141-2.7519 | 0.5212 | 121 | 0.4398 | 2327 | X-RAY DIFFRACTION | 97 | 2.7519-2.9243 | 0.4318 | 129 | 0.4254 | 2390 | X-RAY DIFFRACTION | 99 | 2.9243-3.1501 | 0.4316 | 98 | 0.3322 | 2424 | X-RAY DIFFRACTION | 99 | 3.1501-3.467 | 0.2749 | 128 | 0.2423 | 2379 | X-RAY DIFFRACTION | 99 | 3.467-3.9686 | 0.3042 | 149 | 0.2178 | 2348 | X-RAY DIFFRACTION | 98 | 3.9686-4.9996 | 0.2376 | 121 | 0.1817 | 2404 | X-RAY DIFFRACTION | 100 | 4.9996-58.0304 | 0.2467 | 166 | 0.2002 | 2354 | 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 | 6.1155 | 3.6239 | 2.2028 | 7.2992 | 0.0049 | 1.1369 | -0.0006 | 0.4465 | -0.6152 | 2.8452 | -0.3657 | -0.3134 | -0.8914 | -2.2844 | 0.2165 | 0.9623 | 0.2023 | 0.0538 | 1.0847 | -0.1767 | 0.6072 | -0.5374 | -13.2953 | 0.8358 | 2 | 7.63 | 0.6304 | -1.6303 | 9.0601 | 2.3874 | 2.9117 | 0.9706 | -0.5254 | -1.6222 | 0.0805 | -0.9349 | 0.5608 | 1.4294 | -0.4185 | -0.0612 | 0.8381 | 0.2138 | -0.1477 | 1.4722 | 0.1604 | 0.7187 | 14.2761 | -14.2353 | 3.587 | 3 | 3.9707 | -1.0172 | 1.0548 | 0.8368 | -1.4376 | 6.6849 | 0.885 | -0.0271 | -0.2302 | -0.7174 | -0.1162 | 0.2157 | 0.8102 | -0.3982 | -0.5705 | 1.2691 | -0.1107 | -0.1778 | 1.5526 | 0.1267 | 0.9438 | 22.8332 | -7.9228 | 16.7587 | 4 | 8.036 | -1.7171 | -4.41 | 6.0308 | -3.1956 | 7.924 | -0.3367 | -0.241 | 1.5391 | 4.059 | -0.3172 | -0.0404 | -0.4519 | 2.96 | 1.4675 | 2.6094 | -0.2676 | -0.1308 | 1.5561 | -0.4505 | 1.1361 | 17.6514 | 8.935 | 27.2214 | 5 | 5.5309 | -3.348 | -1.1068 | 3.9527 | 4.5001 | 7.9747 | -0.1356 | -0.24 | 1.6131 | -0.1464 | 0.5604 | -0.3198 | -3.6162 | -1.7822 | -0.8667 | 2.5887 | 0.3948 | 0.4029 | 1.6561 | 0.0982 | 0.8353 | 2.7605 | 8.3568 | 31.1386 | 6 | 2.8657 | -0.1301 | 1.8853 | 8.6348 | 5.4458 | 4.8467 | -0.6038 | -1.0874 | -0.1265 | -0.1366 | -0.0063 | -0.0689 | 0.4094 | 0.9276 | 0.795 | 1.1083 | -0.1513 | 0.0714 | 1.0813 | 0.0898 | 0.585 | 2.1885 | -8.1498 | 26.6276 | 7 | 4.7416 | -2.4712 | 3.2852 | 8.5912 | 3.1394 | 8.0734 | 0.1559 | -0.1837 | 0.5743 | 1.5459 | 1.1206 | 0.5559 | 2.1181 | -2.3978 | -0.8874 | 1.3586 | -0.5152 | -0.0272 | 2.0297 | 0.0996 | 0.7211 | 2.4097 | -19.4708 | 27.1222 | 8 | 4.8368 | -0.6015 | 0.1338 | 2.5858 | 3.2088 | 8.0425 | -0.0003 | 0.2479 | -0.3143 | 1.4623 | 0.467 | -0.6478 | -0.1664 | -0.3288 | 0.0807 | 1.9089 | -0.4463 | 0.2473 | 1.25 | 0.0938 | 0.1811 | 7.999 | -7.6289 | 35.2649 | 9 | 4.5621 | 0.8107 | -1.3372 | 3.3926 | 1.8258 | 2.1626 | 0.8528 | 0.834 | 1.1492 | -1.0827 | -0.2148 | -0.2398 | -1.6687 | 0.6421 | -0.3479 | 1.853 | -0.357 | 0.2414 | 1.4649 | 0.0463 | 0.6773 | 7.0409 | 3.0437 | 30.3457 | 10 | 3.1535 | -1.4513 | -4.0077 | 1.6477 | 2.1325 | 5.05 | 0.6396 | 0.625 | 0.5646 | -0.5715 | -0.1929 | 0.1736 | -1.9202 | 0.6205 | -0.492 | 1.7104 | -0.3921 | 0.044 | 1.3073 | -0.0008 | 0.7294 | 17.5847 | 6.9946 | 15.8245 | 11 | 7.0849 | 0.7621 | 3.2712 | 6.6369 | -0.7098 | 6.0388 | -0.0599 | -0.0492 | 0.3022 | -0.2186 | -0.4321 | -0.3401 | -2.5219 | 3.2543 | 0.6953 | 1.5463 | -0.2271 | 0.0606 | 1.663 | 0.1878 | 0.5155 | 17.4389 | -0.1821 | 0.4555 | 12 | 1.4013 | 0.6357 | -2.2947 | 3.7018 | -1.7891 | 3.8608 | 0.7416 | 1.6026 | 0.6733 | 0.0741 | 0.0104 | -0.8508 | -2.3631 | 3.2454 | -0.0686 | 2.2235 | -0.4631 | 0.3265 | 2.2192 | 0.2127 | 0.7676 | 18.9764 | 9.43 | -1.3622 | 13 | 5.4182 | 1.4392 | 1.1851 | 6.5428 | 0.968 | 5.9595 | 0.9083 | -0.3896 | 0.2167 | 0.5666 | -0.4174 | -0.0036 | -2.6074 | -0.857 | 0.245 | 1.8806 | -0.1386 | 0.1898 | 1.3951 | -0.0768 | 0.4781 | 12.2606 | 0.1031 | 12.4678 | 14 | 2.4093 | -0.894 | 0.2197 | 3.5351 | -0.9929 | 2.135 | 0.2504 | -0.6932 | -0.5803 | 0.7264 | 0.2457 | -0.681 | -0.0481 | -0.4443 | -0.2955 | 1.205 | -0.1811 | -0.1473 | 1.2737 | 0.2048 | 0.647 | 15.5066 | -11.3078 | 22.7956 | 15 | 6.4681 | 0.5937 | 2.2409 | 3.5368 | 0.4636 | 6.8801 | 0.1697 | 0.2262 | -0.0237 | 0.4365 | 0.0478 | 0.7492 | 1.2119 | -0.8738 | 0.0784 | 1.0977 | -0.3469 | -0.2202 | 1.0977 | 0.1094 | 0.6546 | 9.2144 | -22.1556 | 21.6581 | 16 | 5.9782 | 1.4198 | 5.5896 | 6.6311 | -0.6062 | 6.7453 | -0.3964 | -0.0146 | -0.2553 | 0.877 | -0.1911 | 0.2806 | 2.2806 | 0.9014 | 0.3599 | 1.993 | -0.1298 | -0.2489 | 1.3343 | -0.0618 | 0.7242 | 14.6966 | -36.866 | 15.2814 | 17 | 2.6794 | 0.9579 | 0.0428 | 4.9023 | -0.5051 | 5.2074 | 0.0847 | -0.2613 | -0.4388 | -1.7894 | -0.6554 | -0.3557 | 1.3791 | 0.1954 | 0.2041 | 1.6994 | -0.2763 | -0.1687 | 1.0469 | 0.1318 | 0.6694 | 17.9594 | -36.4301 | 25.4916 | 18 | 4.0573 | -4.5839 | -2.0953 | 5.6525 | 1.593 | 2.5255 | -1.622 | 0.1291 | -0.665 | 0.3806 | 0.6605 | 0.7006 | 0.7706 | -0.8097 | 0.9694 | 1.4569 | -0.3576 | -0.0506 | 1.0834 | 0.0597 | 0.7896 | 12.733 | -26.0661 | 11.2591 | 19 | 7.1353 | 0.5342 | -0.6089 | 4.4126 | -0.2747 | 1.5652 | 0.4221 | 0.7777 | -0.2684 | -0.4065 | 0.5632 | 0.5457 | 0.084 | -0.1332 | -0.7545 | 0.8934 | 0.0143 | -0.0781 | 0.9658 | 0.0321 | 0.5129 | 7.0667 | -10.6945 | 7.6939 | 20 | 7.4777 | 2.3115 | 1.4711 | 3.7643 | 0.3158 | 2.9978 | -1.9046 | 0.9094 | -0.0002 | 0.689 | 0.8977 | 0.7061 | -1.0845 | -0.9737 | 0.5151 | 1.0511 | 0.3891 | -0.0452 | 1.5324 | -0.2889 | 0.7429 | -0.7347 | -8.0265 | -6.2342 |
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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 1:4)2 | X-RAY DIFFRACTION | 2 | (CHAIN A AND RESID 5:8)3 | X-RAY DIFFRACTION | 3 | (CHAIN A AND RESID 9:12)4 | X-RAY DIFFRACTION | 4 | (CHAIN A AND RESID 13:16)5 | X-RAY DIFFRACTION | 5 | (CHAIN A AND RESID 17:20)6 | X-RAY DIFFRACTION | 6 | (CHAIN A AND RESID 21:24)7 | X-RAY DIFFRACTION | 7 | (CHAIN A AND RESID 25:28)8 | X-RAY DIFFRACTION | 8 | (CHAIN A AND RESID 29:33)9 | X-RAY DIFFRACTION | 9 | (CHAIN A AND RESID 34:39)10 | X-RAY DIFFRACTION | 10 | (CHAIN A AND RESID 40:45)11 | X-RAY DIFFRACTION | 11 | (CHAIN A AND RESID 46:49)12 | X-RAY DIFFRACTION | 12 | (CHAIN A AND RESID 50:56)13 | X-RAY DIFFRACTION | 13 | (CHAIN A AND RESID 57:60)14 | X-RAY DIFFRACTION | 14 | (CHAIN A AND RESID 61:64)15 | X-RAY DIFFRACTION | 15 | (CHAIN A AND RESID 65:69)16 | X-RAY DIFFRACTION | 16 | (CHAIN A AND RESID 70:73)17 | X-RAY DIFFRACTION | 17 | (CHAIN A AND RESID 74:80)18 | X-RAY DIFFRACTION | 18 | (CHAIN A AND | | | | | | | | | | | | | | | | | |
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