ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0189精密化 | Coot | 0.8.9モデル構築 | XDS | 1.02 | データ削減 | XDS | 1.02 | データスケーリング | PHASER | 7.0.047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: 6scb 解像度: 1.54→47.52 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.966 / SU B: 1.423 / SU ML: 0.028 / 交差検証法: FREE R-VALUE / σ(F): 0 / ESU R: 0.014 / ESU R Free: 0.014 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.184 | 2261 | 4.9 % | RANDOM |
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Rwork | 0.1613 | - | - | - |
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obs | 0.1624 | 43918 | 99.73 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso max: 47.59 Å2 / Biso mean: 25.77 Å2 / Biso min: 18.52 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 19.87 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 19.87 Å2 | 0 Å2 |
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3- | - | - | -39.74 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.54→47.52 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2168 | 0 | 11 | 170 | 2349 |
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Biso mean | - | - | 27.45 | 30.67 | - |
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残基数 | - | - | - | - | 270 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.009 | 0.02 | 2252 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 2117 | X-RAY DIFFRACTION | r_angle_refined_deg1.168 | 1.953 | 3053 | X-RAY DIFFRACTION | r_angle_other_deg0.893 | 3.003 | 4798 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.642 | 5 | 276 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.663 | 25.13 | 115 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.316 | 15 | 370 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.432 | 15 | 6 | X-RAY DIFFRACTION | r_chiral_restr0.069 | 0.2 | 331 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2610 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 540 | | | | | | | | | | | |
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Refine LS restraints NCS | Ens-ID: 1 / 数: 8492 / Refine-ID: X-RAY DIFFRACTION / タイプ: interatomic distance / Rms dev position: 0.11 Å / Weight position: 0.05 |
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LS精密化 シェル | 解像度: 1.54→1.58 Å / Rfactor Rfree error: 0
| Rfactor | 反射数 | %反射 |
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Rfree | 0.316 | 153 | - |
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Rwork | 0.248 | 3133 | - |
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obs | - | - | 98.09 % |
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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 | 8.9677 | 0.0605 | 0.8676 | 1.9997 | 0.1329 | 3.3888 | -0.1197 | -0.09 | 0.1125 | -0.0622 | 0.0334 | -0.2813 | 0.0557 | 0.1493 | 0.0863 | 0.1567 | 0.0378 | -0.0027 | 0.1379 | 0.0036 | 0.309 | 7.7672 | -40.2541 | 24.8281 | 2 | 6.3659 | -2.3632 | 2.3482 | 4.5764 | 1.2258 | 2.0598 | 0.0899 | -0.2478 | -0.3571 | 0.1278 | 0.0099 | 0.1517 | 0.1496 | -0.1361 | -0.0998 | 0.2005 | -0.004 | 0.0343 | 0.1429 | -0.0021 | 0.2916 | -2.3313 | -41.256 | 21.0748 | 3 | 3.8715 | -2.1438 | -0.521 | 5.4885 | 2.349 | 1.7154 | 0.1248 | 0.1866 | -0.0918 | 0.0735 | -0.1306 | 0.1432 | 0.0895 | -0.2531 | 0.0058 | 0.0551 | -0.0152 | 0.0076 | 0.1623 | 0.0147 | 0.2504 | -9.9891 | -29.3556 | 19.0284 | 4 | 1.6829 | 0.7665 | -0.4216 | 0.5644 | -0.9897 | 3.0606 | -0.0044 | 0.0073 | -0.0092 | -0.0157 | -0.0074 | -0.0065 | 0.0518 | 0.0397 | 0.0118 | 0.0011 | 0.0035 | 0.0067 | 0.0726 | 0.0045 | 0.2632 | 1.5276 | -29.5549 | 19.8673 | 5 | 3.9815 | 0.5599 | 1.3293 | 1.9682 | -2.0407 | 6.9538 | -0.0158 | -0.1166 | 0.0672 | 0.1628 | 0.1284 | 0.1545 | -0.0756 | -0.3948 | -0.1127 | 0.0636 | 0.029 | 0.015 | 0.1386 | 0.0029 | 0.2624 | -3.9265 | -17.8482 | 17.5216 | 6 | 1.2411 | -3.8906 | 1.7914 | 12.1996 | -5.6148 | 2.5896 | -0.0471 | -0.0053 | 0.036 | 0.1255 | 0.0168 | -0.0985 | -0.0851 | -0.0072 | 0.0303 | 0.1637 | 0.0033 | -0.0027 | 0.1465 | -0.0049 | 0.2678 | 2.2296 | -14.2947 | 15.0323 | 7 | 1.5312 | -0.4311 | 0.2966 | 1.5529 | -0.7052 | 2.4616 | -0.0452 | -0.0332 | 0.0913 | 0.0614 | 0.0587 | -0.0129 | -0.0401 | -0.0631 | -0.0135 | 0.0049 | -0.0087 | -0.0055 | 0.0759 | 0.0122 | 0.2733 | 4.5295 | -18.8261 | 7.217 | 8 | 0.9977 | -1.8046 | -1.2108 | 5.1876 | 2.4999 | 4.6069 | 0.106 | 0.1553 | 0.1708 | -0.4242 | -0.0084 | -0.1777 | -0.3618 | 0.0833 | -0.0976 | 0.058 | -0.0282 | -0.0091 | 0.1281 | 0.0351 | 0.2789 | 6.1939 | -16.8923 | -1.7951 | 9 | 0.5336 | -0.9934 | -0.387 | 8.3609 | 1.3779 | 1.3669 | 0.0078 | 0.0965 | 0.0786 | -0.119 | 0.0098 | 0.0657 | 0.0099 | -0.1119 | -0.0175 | 0.0802 | 0.0099 | -0.0252 | 0.1521 | 0.0062 | 0.2558 | -2.0945 | -18.8603 | -4.1886 | 10 | 6.454 | 2.038 | -0.2424 | 1.1658 | -1.4494 | 3.651 | 0.1468 | -0.3484 | 0.023 | 0.0965 | -0.0899 | 0.0352 | -0.1268 | 0.0512 | -0.0568 | 0.0417 | 0.0263 | -0.0121 | 0.2155 | 0.0151 | 0.2667 | 11.1103 | -23.9712 | 22.1371 | 11 | 5.8155 | 2.1187 | -4.507 | 1.3746 | -1.2731 | 4.8869 | -0.0663 | 0.3749 | 0.3024 | -0.1066 | 0.0901 | 0.3774 | -0.0628 | -0.2484 | -0.0238 | 0.2463 | 0.0715 | -0.0129 | 0.2152 | -0.0079 | 0.3836 | 15.2068 | -9.4612 | 24.8817 | 12 | 4.4873 | -2.7248 | 0.5212 | 3.9563 | -0.3192 | 2.7158 | 0.0235 | -0.0167 | 0.2253 | -0.0701 | 0.0219 | -0.2044 | -0.1275 | 0.208 | -0.0454 | 0.1045 | -0.0273 | 0.0078 | 0.1229 | 0.0122 | 0.2623 | 32.6789 | -14.702 | 17.3992 | 13 | 4.673 | -0.0306 | 1.1488 | 0.8224 | -0.372 | 2.9397 | 0.0425 | -0.0677 | -0.1169 | -0.0045 | -0.0028 | 0.0187 | -0.0124 | 0.0335 | -0.0397 | 0.0721 | -0.0193 | -0.0088 | 0.0933 | 0.0071 | 0.2341 | 24.8305 | -19.8496 | 19.9703 | 14 | 2.3363 | 0.4854 | 0.2014 | 2.0954 | 1.4092 | 3.0269 | -0.0481 | -0.0418 | -0.0277 | 0.1081 | 0.0515 | -0.1253 | -0.004 | 0.2178 | -0.0035 | 0.0116 | -0.0018 | 0.0014 | 0.0791 | 0.0044 | 0.2664 | 23.0217 | -25.5205 | 10.694 | 15 | 3.4595 | -1.751 | 5.9501 | 8.7823 | -0.6727 | 10.9662 | -0.2414 | -0.1999 | 0.091 | 0.418 | -0.0238 | 0.3546 | -0.4349 | -0.4706 | 0.2653 | 0.3197 | 0.1593 | 0.0113 | 0.23 | 0.0104 | 0.2982 | 14.945 | -16.4799 | 3.0366 | 16 | 1.02 | -0.4351 | 0.6055 | 4.6732 | -0.1911 | 2.2456 | 0.036 | 0.0807 | -0.1632 | -0.0254 | -0.008 | -0.0258 | 0.3156 | 0.1347 | -0.028 | 0.0797 | -0.0156 | 0.0189 | 0.1062 | -0.0125 | 0.2575 | 20.9485 | -32.31 | 0.4605 | 17 | 3.6264 | -1.2007 | 1.0753 | 4.0223 | -1.5828 | 4.4903 | 0.1165 | 0.1686 | -0.0511 | -0.3134 | -0.0478 | 0.2912 | 0.2673 | -0.2059 | -0.0687 | 0.0766 | -0.01 | -0.0038 | 0.1207 | -0.0229 | 0.2571 | 17.2766 | -26.5817 | -7.2146 | 18 | 2.0173 | -0.5444 | 0.6788 | 5.7309 | -0.2642 | 3.9981 | -0.015 | 0.0928 | -0.1494 | 0.0001 | -0.0148 | -0.0727 | 0.2047 | 0.1966 | 0.0298 | 0.0757 | 0.0102 | 0.0208 | 0.135 | 0.0026 | 0.2571 | 25.5043 | -27.0402 | -8.8505 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A24 - 32 | 2 | X-RAY DIFFRACTION | 2 | A33 - 39 | 3 | X-RAY DIFFRACTION | 3 | A40 - 53 | 4 | X-RAY DIFFRACTION | 4 | A54 - 78 | 5 | X-RAY DIFFRACTION | 5 | A79 - 85 | 6 | X-RAY DIFFRACTION | 6 | A86 - 89 | 7 | X-RAY DIFFRACTION | 7 | A90 - 121 | 8 | X-RAY DIFFRACTION | 8 | A122 - 134 | 9 | X-RAY DIFFRACTION | 9 | A135 - 151 | 10 | X-RAY DIFFRACTION | 10 | B9 - 21 | 11 | X-RAY DIFFRACTION | 11 | B22 - 33 | 12 | X-RAY DIFFRACTION | 12 | B34 - 51 | 13 | X-RAY DIFFRACTION | 13 | B52 - 68 | 14 | X-RAY DIFFRACTION | 14 | B69 - 98 | 15 | X-RAY DIFFRACTION | 15 | B99 - 103 | 16 | X-RAY DIFFRACTION | 16 | B104 - 124 | 17 | X-RAY DIFFRACTION | 17 | B125 - 134 | 18 | X-RAY DIFFRACTION | 18 | B135 - 150 | | | | | | | | | | | | | | | | | | |
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