ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.8.4_1496)精密化 | HKL-2000 | | データ削減 | SCALEPACK | | 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 / 解像度: 2.758→47.754 Å / SU ML: 0.47 / σ(F): 1.34 / 位相誤差: 32.34 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2694 | 1544 | 5.05 % |
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Rwork | 0.2436 | - | - |
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obs | 0.2449 | 30568 | 91.09 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 2.758→47.754 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6450 | 0 | 56 | 0 | 6506 |
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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_d0.006 | 6688 | X-RAY DIFFRACTION | f_angle_d1.103 | 9120 | X-RAY DIFFRACTION | f_dihedral_angle_d14.35 | 2344 | X-RAY DIFFRACTION | f_chiral_restr0.046 | 1043 | X-RAY DIFFRACTION | f_plane_restr0.013 | 1151 | | | | | |
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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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2.7576-2.8466 | 0.386 | 141 | 0.3565 | 2302 | X-RAY DIFFRACTION | 82 | 2.8466-2.9483 | 0.3883 | 131 | 0.3401 | 2457 | X-RAY DIFFRACTION | 86 | 2.9483-3.0663 | 0.3985 | 126 | 0.3265 | 2484 | X-RAY DIFFRACTION | 87 | 3.0663-3.2059 | 0.4022 | 136 | 0.3294 | 2479 | X-RAY DIFFRACTION | 86 | 3.2059-3.3748 | 0.3434 | 135 | 0.3059 | 2515 | X-RAY DIFFRACTION | 89 | 3.3748-3.5862 | 0.3211 | 128 | 0.2857 | 2615 | X-RAY DIFFRACTION | 90 | 3.5862-3.863 | 0.3146 | 133 | 0.2749 | 2726 | X-RAY DIFFRACTION | 94 | 3.863-4.2515 | 0.2634 | 146 | 0.2369 | 2770 | X-RAY DIFFRACTION | 96 | 4.2515-4.8662 | 0.1947 | 144 | 0.1916 | 2852 | X-RAY DIFFRACTION | 98 | 4.8662-6.1289 | 0.2384 | 168 | 0.2071 | 2861 | X-RAY DIFFRACTION | 97 | 6.1289-47.7609 | 0.2336 | 156 | 0.2202 | 2963 | X-RAY DIFFRACTION | 95 |
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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 | 2.624 | 2.7023 | -0.0948 | 2.8022 | 0.4883 | 4.9355 | -0.5193 | -0.123 | 0.6651 | 0.3973 | -0.0904 | 0.1073 | -2.4682 | 0.5184 | 0.466 | 2.1082 | -0.3137 | -0.4536 | 0.3359 | -0.1148 | 0.7407 | 7.7685 | 13.7345 | 46.1189 | 2 | 3.6971 | 2.1868 | 3.8556 | 5.08 | 1.1846 | 4.3605 | -0.567 | 0.0032 | -0.0182 | 0.1565 | -0.1218 | -1.8588 | -0.5003 | 2.4191 | -0.2172 | 2.0838 | -1.4201 | -0.5212 | 1.4267 | -0.1069 | 0.8795 | 22.0076 | 11.6421 | 38.2673 | 3 | 4.3607 | -1.8368 | 0.5718 | 4.7148 | -0.7786 | 8.1128 | -0.7596 | 1.2668 | 0.5168 | -0.7402 | -0.1879 | -0.0092 | -2.0102 | 1.1571 | 0.8758 | 1.5825 | -0.725 | -0.217 | 1.0908 | 0.0362 | 0.6917 | 11.0049 | 9.2029 | 33.2457 | 4 | 0.9721 | 0.378 | 0.4332 | 0.6927 | 0.0483 | 2.0124 | -0.6847 | 0.6412 | 0.8446 | 0.4777 | 0.0367 | -0.1682 | -2.9748 | 0.997 | 0.5633 | 1.8957 | -0.6101 | -0.393 | 0.7635 | 0.0819 | 0.9445 | 10.0082 | 14.8522 | 38.085 | 5 | 3.3726 | 0.9973 | -0.1856 | 1.831 | 0.0725 | 6.2819 | -0.3045 | 0.1094 | 0.1341 | -0.0089 | 0.0046 | 0.0928 | -1.583 | 0.2307 | 0.2686 | 0.9032 | -0.0296 | -0.1516 | 0.3639 | -0.045 | 0.5921 | 5.8577 | 2.054 | 55.017 | 6 | 6.0999 | -0.8771 | 1.4928 | 5.8489 | -2.3288 | 5.9063 | 0.1042 | -0.2475 | -0.3251 | -0.3399 | -0.3387 | -0.2153 | -0.2089 | 0.1564 | 0.1787 | 0.8898 | 0.1133 | 0.0241 | 0.4323 | -0.0065 | 0.483 | 6.1781 | 0.5862 | 66.552 | 7 | 4.6422 | 0.3182 | -0.1648 | 4.7636 | -0.9474 | 8.9534 | -0.3116 | 0.6803 | -0.1797 | -0.6166 | -0.145 | -0.0563 | -0.4949 | 1.0171 | 0.4624 | 0.4257 | -0.0539 | -0.1322 | 0.9379 | -0.1543 | 0.6767 | 7.9898 | -11.7572 | 28.1483 | 8 | 5.4767 | 1.8566 | -0.3868 | 3.8727 | 0.3951 | 7.1963 | 0.0771 | 0.3161 | -0.2706 | -0.0704 | -0.0826 | -0.4497 | -0.2842 | 2.1808 | 0.0563 | 0.4381 | -0.0839 | -0.0257 | 0.9995 | -0.1072 | 0.5784 | 13.2608 | -9.1601 | 33.9498 | 9 | 7.1804 | -1.6502 | -2.4642 | 9.4383 | 0.2871 | 3.9545 | 0.1474 | 0.1628 | -0.595 | 0.1427 | -0.1279 | -0.3764 | 1.0755 | 0.6161 | 0.0423 | 1.0181 | 0.0619 | -0.1211 | 0.5342 | 0.1029 | 0.453 | 1.4334 | -19.2426 | 59.5052 | 10 | 7.205 | 1.1025 | -1.5194 | 4.1463 | 0.6669 | 8.1489 | 0.1661 | -0.7149 | 0.3725 | 0.323 | -0.1407 | 0.3366 | -0.2782 | -0.6472 | -0.0436 | 0.7182 | 0.0844 | -0.0892 | 0.4685 | -0.0534 | 0.4283 | -8.1272 | -10.2309 | 65.6853 | 11 | 5.8042 | -0.6314 | 0.9197 | 0.535 | 1.5277 | 8.8267 | 0.0234 | -0.568 | -0.9929 | 0.1238 | -0.1385 | 0.9024 | 3.7803 | -1.8433 | -0.0977 | 0.377 | -0.8653 | -0.338 | 1.3808 | 0.0586 | 0.8074 | -29.4183 | -35.0346 | 25.8434 | 12 | 9.2754 | -6.155 | 0.4083 | 4.3513 | 1.1215 | 6.5201 | 0.267 | -0.6055 | 0.0802 | 1.0084 | -0.408 | 0.1274 | 0.7167 | -1.3859 | 0.2201 | 0.9436 | -0.611 | -0.1574 | 1.1159 | 0.2608 | 0.6577 | -23.6107 | -29.9323 | 33.1099 | 13 | 7.4167 | 1.3301 | 1.7634 | 3.1487 | 2.0834 | 6.5638 | 0.4182 | -1.3791 | -0.9468 | 0.4748 | -0.3234 | 0.307 | 1.524 | -2.9473 | -0.0354 | 0.9034 | -0.5268 | -0.0165 | 1.8984 | 0.2827 | 0.9944 | -32.6766 | -32.4835 | 37.727 | 14 | 1.4931 | 0.0082 | 1.9188 | 2.3273 | 1.0245 | 6.2167 | 0.3457 | -0.2285 | -0.2721 | 0.3995 | -0.1791 | 0.0209 | 0.9848 | -1.3868 | -0.1599 | 0.3884 | -0.1882 | -0.0543 | 0.7986 | 0.0419 | 0.6533 | -23.4186 | -26.6993 | 18.5903 | 15 | 4.2818 | -1.3714 | -0.9198 | 4.4887 | 1.797 | 5.3567 | -0.1186 | -0.2135 | 0.1388 | 0.0369 | 0.2775 | -0.0638 | 0.2905 | 0.1045 | -0.147 | 0.2676 | 0.0136 | 0.0469 | 0.7881 | 0.0351 | 0.637 | -19.3358 | -24.0149 | 2.0596 | 16 | 8.7096 | -0.029 | -6.4357 | 4.2421 | -1.7354 | 6.0076 | 0.0673 | -0.7756 | -0.8661 | 0.3164 | -0.2807 | 0.3021 | 0.5815 | 0.8155 | 0.185 | 0.8221 | -0.0115 | -0.2704 | 0.6689 | -0.1247 | 0.7908 | -4.9913 | -26.2116 | 39.8485 | 17 | 5.2732 | 1.2077 | 1.0611 | 5.3685 | -0.7012 | 7.4988 | 0.5805 | -0.2211 | -0.8653 | 0.291 | 0.1103 | -0.8646 | 2.3513 | 0.6861 | -0.6526 | 1.0138 | 0.1385 | -0.2656 | 0.5711 | -0.0743 | 0.7318 | -5.539 | -32.7874 | 32.6094 | 18 | 3.1879 | 0.6706 | 0.4367 | 2.1617 | -2.2933 | 9.6659 | 0.0928 | -0.2161 | 0.2006 | 0.0258 | -0.012 | -0.0533 | 0.5342 | -0.0791 | -0.0925 | 0.3642 | 0.1536 | -0.0833 | 0.3641 | -0.1887 | 0.5677 | -11.666 | -19.2957 | 16.6369 | 19 | 4.1877 | -2.091 | 2.1931 | 5.8028 | -2.9916 | 5.7268 | -0.0532 | -0.1982 | 0.2841 | -0.0048 | -0.0138 | -0.0342 | -0.2741 | -0.1349 | 0.0637 | 0.2549 | -0.0056 | 0.0088 | 0.5771 | -0.0664 | 0.4721 | -7.535 | -9.0728 | 4.0224 |
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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 2 through 17 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 18 through 35 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 35A through 62 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 63 through 94 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 95 through 145 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 146 through 215 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 3 through 32 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 33 through 106 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 106A through 118 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 119 through 210 )11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resid 2 through 34 )12 | X-RAY DIFFRACTION | 12 | chain 'C' and (resid 35 through 52 )13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 53 through 72 )14 | X-RAY DIFFRACTION | 14 | chain 'C' and (resid 73 through 143 )15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 144 through 214 )16 | X-RAY DIFFRACTION | 16 | chain 'D' | | | | | | | | | | | | | | | |
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