ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | XSCALE | | データスケーリング | XDS | | データ削減 | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 / 解像度: 2.11→46.04 Å / SU ML: 0.38 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 33.11 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2402 | 2083 | 5 % |
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Rwork | 0.2059 | - | - |
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obs | 0.2077 | 41687 | 99.76 % |
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溶媒の処理 | 減衰半径: 1 Å / VDWプローブ半径: 1.3 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: 2.11→46.04 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2358 | 0 | 38 | 91 | 2487 |
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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 | 2435 | X-RAY DIFFRACTION | f_angle_d0.417 | | X-RAY DIFFRACTION | f_dihedral_angle_d12.022 | 935 | X-RAY DIFFRACTION | f_chiral_restr0.045 | 394 | X-RAY DIFFRACTION | f_plane_restr0.003 | 447 | | | | | |
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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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2.11-2.16 | 0.5195 | 139 | 0.4197 | 2597 | X-RAY DIFFRACTION | 99 | 2.16-2.21 | 0.4293 | 142 | 0.3701 | 2672 | X-RAY DIFFRACTION | 100 | 2.21-2.27 | 0.364 | 135 | 0.3276 | 2600 | X-RAY DIFFRACTION | 100 | 2.27-2.34 | 0.3353 | 142 | 0.3447 | 2681 | X-RAY DIFFRACTION | 100 | 2.34-2.42 | 0.3268 | 143 | 0.3157 | 2616 | X-RAY DIFFRACTION | 99 | 2.42-2.5 | 0.3329 | 139 | 0.2823 | 2645 | X-RAY DIFFRACTION | 100 | 2.5-2.6 | 0.3227 | 144 | 0.2702 | 2653 | X-RAY DIFFRACTION | 100 | 2.6-2.72 | 0.3012 | 136 | 0.2552 | 2620 | X-RAY DIFFRACTION | 100 | 2.72-2.86 | 0.3348 | 136 | 0.2428 | 2632 | X-RAY DIFFRACTION | 100 | 2.86-3.04 | 0.3422 | 138 | 0.2443 | 2663 | X-RAY DIFFRACTION | 100 | 3.04-3.28 | 0.2818 | 136 | 0.2116 | 2655 | X-RAY DIFFRACTION | 100 | 3.28-3.61 | 0.238 | 134 | 0.1876 | 2638 | X-RAY DIFFRACTION | 100 | 3.61-4.13 | 0.2145 | 138 | 0.158 | 2646 | X-RAY DIFFRACTION | 100 | 4.13-5.2 | 0.1388 | 133 | 0.1421 | 2642 | X-RAY DIFFRACTION | 100 | 5.2-46.04 | 0.1864 | 148 | 0.1788 | 2644 | 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 | 3.5763 | -1.1499 | 0.2155 | 6.3202 | -0.0629 | 3.2104 | 0.2406 | -0.6494 | -0.7975 | 0.5977 | 0.0012 | 0.3186 | 0.24 | -0.3852 | -0.187 | 0.7496 | -0.0607 | -0.0043 | 0.5901 | 0.0537 | 0.4759 | -24.1671 | -1.4524 | -4.4546 | 2 | 1.6196 | -1.1181 | 0.0722 | 7.3304 | -0.2886 | 4.8998 | 0.0057 | 0.1149 | -0.0667 | -0.3368 | 0.1037 | -0.1793 | -0.0244 | -0.3149 | -0.1304 | 0.4696 | -0.0301 | -0.0007 | 0.4096 | -0.0039 | 0.4015 | -20.1961 | -2.6234 | -17.1037 | 3 | 4.1385 | 3.3396 | -0.6393 | 3.7474 | -2.159 | 2.6026 | -0.6207 | 0.6129 | -0.4547 | -2.1668 | 0.7045 | -1.2976 | -0.587 | 0.1014 | -0.0375 | 0.7502 | -0.086 | 0.0826 | 0.4375 | -0.0014 | 0.5439 | -12.6873 | 12.872 | -21.0432 | 4 | 3.258 | 1.7986 | -1.5059 | 5.6934 | -1.1929 | 4.7496 | 0.0408 | -0.0484 | 0.3578 | -0.0884 | 0.0347 | 0.0029 | -0.6738 | -0.0091 | -0.0613 | 0.646 | -0.0037 | 0.0107 | 0.3569 | -0.0464 | 0.3996 | -19.3134 | 10.6237 | -10.7876 | 5 | 9.6384 | -3.548 | 0.8724 | 9.4242 | -0.8716 | 6.0084 | 0.3734 | 1.0492 | -0.1155 | -1.1823 | 0.003 | 0.3454 | 0.2228 | -0.0888 | -0.2912 | 0.6968 | -0.0416 | 0.0413 | 0.4461 | 0.0581 | 0.4004 | -15.7094 | -22.212 | -25.7661 | 6 | 2.8006 | -1.0273 | 0.4754 | 8.7338 | -0.9663 | 5.9917 | 0.0808 | -0.2484 | -0.6958 | 0.1102 | 0.2588 | 0.421 | 0.1502 | -0.7534 | -0.254 | 0.5114 | -0.0269 | -0.0639 | 0.4627 | 0.0875 | 0.4732 | -20.7628 | -27.289 | -12.7507 | 7 | 5.025 | -2.8355 | 1.6277 | 7.1299 | -0.0843 | 2.2311 | -0.1935 | -0.2697 | 0.248 | 0.3895 | 0.3932 | 0.2574 | 0.0207 | -0.7539 | -0.0817 | 0.4815 | -0.0842 | -0.031 | 0.4808 | 0.0281 | 0.62 | -23.986 | -16.7877 | -12.8112 | 8 | 3.4916 | 0.5216 | -1.3098 | 7.4893 | 0.1726 | 2.0344 | -0.03 | -0.417 | -0.1413 | 0.6572 | 0.1492 | -1.1799 | 0.412 | 0.0609 | -0.0965 | 0.5345 | -0.0132 | -0.122 | 0.4375 | -0.0213 | 0.6098 | -12.2822 | -15.692 | -12.506 | 9 | 6.6805 | -3.2016 | 1.5369 | 5.3111 | -0.8398 | 5.1062 | -0.4356 | -0.3143 | -0.184 | 0.6121 | 0.3877 | 0.534 | 0.1798 | -0.4269 | 0.0242 | 0.5171 | -0.0616 | -0.0748 | 0.4101 | 0.0337 | 0.4246 | -20.7369 | -25.5921 | -10.1767 | 10 | 2.3379 | 2.5844 | -4.6007 | 2.0015 | -5.7329 | 9.1571 | 0.1129 | -1.5055 | -0.253 | -0.3025 | -1.1817 | -2.2274 | 1.3241 | 1.9125 | 0.2341 | 0.4566 | -0.045 | -0.2159 | 0.6846 | 0.0339 | 0.7128 | -4.8314 | -38.5343 | -6.9511 | 11 | 4.4867 | -0.9703 | -0.5849 | 6.7228 | -0.8861 | 6.0904 | -0.1479 | -0.3214 | -0.2314 | 0.3793 | 0.2161 | -0.2611 | 0.4518 | 0.1506 | -0.096 | 0.5634 | -0.0124 | -0.063 | 0.4133 | -0.0045 | 0.4744 | -12.0045 | -33.122 | -13.5703 | 12 | 3.5741 | -3.1687 | -1.3607 | 4.4595 | -2.4603 | 8.6452 | -0.2255 | 0.8464 | -0.7456 | -1.2826 | 0.0925 | 0.2917 | 0.9284 | -0.2635 | 0.0119 | 0.8414 | -0.039 | -0.0497 | 0.4976 | -0.0249 | 0.4468 | -16.8909 | -33.1456 | -27.9485 |
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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 26 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 83 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 84 through 101 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 102 through 155 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 4 through 26 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 27 through 44 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 45 through 55 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 56 through 73 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 74 through 93 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 94 through 101 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 102 through 141 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 142 through 157 ) | | | | | | | | | | | |
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