ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.10.1_2155: ???)精密化 | XDS | | データ削減 | XDS | | データスケーリング | CRANK2 | | 位相決定 | PHENIX | | 位相決定 | Coot | | モデル構築 | PHENIX | | モデル構築 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.559→47.791 Å / SU ML: 0.11 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 19.42
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1835 | 1007 | 5.1 % |
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Rwork | 0.1623 | - | - |
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obs | 0.1635 | 19759 | 99.14 % |
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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 |
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精密化ステップ | サイクル: LAST / 解像度: 1.559→47.791 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1140 | 0 | 0 | 200 | 1340 |
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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_d0.008 | 1187 | X-RAY DIFFRACTION | f_angle_d0.885 | 1606 | X-RAY DIFFRACTION | f_dihedral_angle_d12.964 | 716 | X-RAY DIFFRACTION | f_chiral_restr0.064 | 178 | X-RAY DIFFRACTION | f_plane_restr0.006 | 208 | | | | | |
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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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1.5591-1.6413 | 0.2141 | 132 | 0.2053 | 2594 | X-RAY DIFFRACTION | 98 | 1.6413-1.7442 | 0.1962 | 142 | 0.1879 | 2614 | X-RAY DIFFRACTION | 99 | 1.7442-1.8788 | 0.2289 | 150 | 0.1826 | 2629 | X-RAY DIFFRACTION | 99 | 1.8788-2.0679 | 0.2073 | 154 | 0.1643 | 2632 | X-RAY DIFFRACTION | 99 | 2.0679-2.3671 | 0.1906 | 148 | 0.1513 | 2679 | X-RAY DIFFRACTION | 100 | 2.3671-2.9823 | 0.1725 | 144 | 0.1677 | 2738 | X-RAY DIFFRACTION | 100 | 2.9823-4.67 | 0.1633 | 137 | 0.1499 | 2866 | X-RAY DIFFRACTION | 100 |
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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 | 6.7727 | 4.2559 | 3.9347 | 6.0365 | -2.0755 | 1.9923 | 0.1657 | 0.9748 | -0.9758 | -0.6561 | 0.4991 | -0.9372 | 1.4767 | 0.7594 | -0.0255 | 0.2762 | 0.0075 | 0.0584 | 0.2492 | -0.076 | 0.1595 | 5.2642 | 7.8576 | 9.4705 | 2 | 7.7501 | -1.1779 | -2.7786 | 5.1006 | 3.1524 | 7.6325 | 0.0169 | 0.2535 | 0.1561 | -0.2495 | 0.1115 | 0.1203 | -0.1813 | -0.242 | -0.1013 | 0.1071 | -0.0054 | -0.009 | 0.1004 | 0.0226 | 0.1215 | -2.7239 | 15.2107 | 16.2682 | 3 | 4.2208 | -3.3286 | -2.6242 | 5.3905 | 4.2523 | 6.3971 | 0.1494 | 0.079 | -0.0035 | -0.1617 | -0.1699 | -0.6622 | 0.0065 | 0.1674 | -0.0152 | 0.1131 | 0.0235 | 0.0369 | 0.0922 | 0.0094 | 0.1526 | 8.7657 | 8.3728 | 20.0605 | 4 | 4.9239 | -0.1267 | -1.955 | 2.4008 | -0.451 | 4.9674 | -0.0143 | -0.1182 | 0.036 | -0.1367 | 0.0049 | 0.0773 | 0.1116 | -0.0774 | 0.0051 | 0.1205 | -0.0052 | -0.0075 | 0.0859 | -0.0138 | 0.1323 | 2.0141 | 5.8035 | 21.9119 | 5 | 6.5676 | -5.432 | -4.2859 | 5.7014 | 3.0144 | 8.5414 | 0.2442 | 0.3699 | -0.3497 | -0.0814 | 0.0276 | -0.5984 | 0.2119 | -0.2933 | -0.105 | 0.1825 | -0.011 | -0.0118 | 0.0771 | 0.0105 | 0.2931 | 6.3006 | -3.8354 | 24.7351 | 6 | 3.9347 | -0.9588 | 1.1394 | 1.9375 | -3.2342 | 5.6414 | -0.0467 | 0.1075 | -0.1082 | 0.0559 | 0.0031 | -0.1732 | -0.0098 | 0.2542 | 0.0434 | 0.0808 | -0.0155 | -0.0067 | 0.0822 | -0.0045 | 0.1223 | 10.865 | 10.5704 | 23.4544 | 7 | 6.2508 | 6.1812 | 4.4224 | 6.8565 | 4.6481 | 3.7681 | -0.3297 | -0.2321 | -0.0451 | -0.4661 | -0.1458 | 0.2779 | -1.074 | 0.6733 | 0.2752 | 0.1826 | -0.0321 | -0.021 | 0.1852 | 0.0487 | 0.0987 | 9.5325 | 16.0806 | 13.9614 | 8 | 0.2714 | 0.4609 | -0.4621 | 4.4929 | -4.7407 | 4.7096 | 0.0864 | -0.0999 | 0.0234 | 0.6401 | 0.1655 | 0.1996 | -0.9451 | -0.2684 | -0.2844 | 0.204 | -0.0189 | 0.0333 | 0.187 | 0.0185 | 0.1187 | 9.8193 | 16.6023 | -2.3112 | 9 | 6.3499 | 5.7029 | -0.8624 | 5.5425 | -0.0621 | 2.3559 | 0.3144 | -0.7277 | -1.1377 | 0.321 | -0.3732 | -0.6496 | 0.2403 | 0.1884 | 0.1504 | 0.1917 | -0.051 | -0.0223 | 0.2175 | 0.059 | 0.2492 | 11.7139 | 15.3392 | 45.9183 | 10 | 9.2465 | 3.8706 | -0.7091 | 5.7138 | -3.9537 | 3.4141 | 0.0138 | -0.0729 | 0.3463 | -0.0402 | -0.0594 | -0.1587 | -0.0279 | 0.1353 | 0.0688 | 0.1787 | -0.025 | 0.0297 | 0.1204 | -0.0083 | 0.1583 | 14.9848 | 22.2637 | 37.5822 | 11 | 5.4202 | 3.6281 | -3.0101 | 3.1761 | -1.1975 | 2.5955 | 0.1732 | 0.7526 | 0.5189 | -0.0631 | -0.1263 | 0.1385 | -1.0675 | 0.0132 | -0.1419 | 0.2639 | -0.0057 | -0.0167 | 0.1738 | 0.035 | 0.2052 | 6.9486 | 21.8219 | 30.1769 | 12 | 6.6226 | 0.7647 | -2.5217 | 5.0554 | -2.1697 | 6.9457 | 0.0548 | -0.4388 | -0.2485 | 0.4141 | -0.1602 | 0.2627 | 0.2769 | -0.095 | 0.1504 | 0.1519 | -0.0492 | 0.017 | 0.1213 | -0.0102 | 0.1109 | 6.8166 | 10.1172 | 38.8498 | 13 | 7.859 | 6.2776 | -4.3709 | 6.593 | -6.1795 | 7.4922 | -0.0736 | -0.0004 | -0.5555 | 0.2443 | 0.0206 | -0.4163 | 0.1631 | 0.0002 | 0.1732 | 0.1469 | 0.0122 | 0.0056 | 0.1285 | 0.0023 | 0.1472 | 13.5579 | 6.4084 | 29.6019 | 14 | 3.4264 | 0.6073 | -0.2532 | 8.7522 | 3.1344 | 4.488 | 0.1583 | -0.0486 | -0.0146 | -0.3532 | -0.3745 | 0.364 | -0.0731 | -0.3602 | 0.203 | 0.1261 | -0.0152 | -0.0013 | 0.1509 | -0.0252 | 0.124 | 2.8471 | 13.1306 | 34.0259 | 15 | 6.9877 | -2.8532 | -1.5113 | 4.3956 | -2.8356 | 4.1445 | 0.1311 | 0.022 | 0.6031 | -0.0152 | -0.2681 | -0.1536 | -0.1488 | -0.3246 | 0.0782 | 0.1997 | -0.0027 | 0.0207 | 0.1622 | -0.0457 | 0.1698 | 2.4539 | 20.9558 | 41.5578 | 16 | 1.0569 | -2.4028 | -2.7991 | 5.5314 | 6.5033 | 6.8392 | 0.1082 | 0.1445 | -0.0025 | -0.4162 | 0.0399 | -0.1376 | -0.7159 | 0.346 | -0.3965 | 0.2007 | -0.0295 | 0.0385 | 0.1916 | -0.0281 | 0.1573 | 3.4264 | 23.2676 | 56.4366 |
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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 5:16)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 17:29)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 30:38)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 39:44)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 45:51)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 52:59)8 | X-RAY DIFFRACTION | 8 | (chain A and resid 60:68)9 | X-RAY DIFFRACTION | 9 | (chain B and resid 1:5)10 | X-RAY DIFFRACTION | 10 | (chain B and resid 6:16)11 | X-RAY DIFFRACTION | 11 | (chain B and resid 17:21)12 | X-RAY DIFFRACTION | 12 | (chain B and resid 22:35)13 | X-RAY DIFFRACTION | 13 | (chain B and resid 36:42)14 | X-RAY DIFFRACTION | 14 | (chain B and resid 43:52)15 | X-RAY DIFFRACTION | 15 | (chain B and resid 53:57)16 | X-RAY DIFFRACTION | 16 | (chain B and resid 58:68) | | | | | | | | | | | | | | | |
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