ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.19.2_4158: ???)精密化 | pointless | | データスケーリング | DIALS | | データ削減 | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 3.15→46.52 Å / SU ML: 0.42 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 28.04 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2875 | 536 | 5.17 % |
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Rwork | 0.2358 | - | - |
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obs | 0.2385 | 10364 | 75.45 % |
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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: 3.15→46.52 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3452 | 0 | 0 | 0 | 3452 |
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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_d0.003 | 3487 | X-RAY DIFFRACTION | f_angle_d0.533 | 4731 | X-RAY DIFFRACTION | f_dihedral_angle_d4.119 | 486 | X-RAY DIFFRACTION | f_chiral_restr0.039 | 589 | X-RAY DIFFRACTION | f_plane_restr0.005 | 616 | | | | | |
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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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3.15-3.46 | 0.3578 | 89 | 0.3066 | 1565 | X-RAY DIFFRACTION | 50 | 3.46-3.96 | 0.3528 | 103 | 0.2432 | 2129 | X-RAY DIFFRACTION | 66 | 3.96-4.99 | 0.2545 | 155 | 0.208 | 2769 | X-RAY DIFFRACTION | 86 | 4.99-46.52 | 0.262 | 189 | 0.2366 | 3365 | X-RAY DIFFRACTION | 98 |
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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 | 0.2 | -0.2005 | 0.0544 | 0.5746 | -0.2206 | 0.4566 | -0.0426 | -0.0521 | -0.0464 | 0.2325 | 0.086 | -0.0632 | -0.0003 | -0.0839 | 0.0572 | 0.0568 | -0.0368 | -0.1455 | 0.3716 | 0.304 | 0.2793 | 2.462 | 7.3839 | 23.9228 | 2 | 0.1589 | 0.057 | -0.1089 | 0.593 | 0.0668 | 0.8623 | -0.0454 | -0.0285 | 0.0279 | 0.3906 | -0.0447 | 0.0387 | 0.1184 | -0.0028 | -0.07 | 0.0466 | -0.1044 | 0.0282 | 0.1862 | 0.1931 | 0.2093 | 9.2131 | 9.8346 | 26.2387 | 3 | 0.182 | 0.082 | -0.0825 | 1.4902 | -1.4299 | 1.3695 | -0.068 | -0.1464 | -0.2874 | -0.0666 | 0.0029 | -0.0039 | 0.5481 | 0.0575 | -0.0307 | 0.7439 | -0.0793 | 0.0309 | 0.5689 | 0.1665 | 0.2545 | 7.619 | -15.5522 | 75.4801 | 4 | 0.2804 | 0.055 | -0.0552 | 6.9901 | -0.0289 | 0.0555 | 0.0165 | 0.1562 | 0.1759 | -0.4721 | -0.0247 | 0.5903 | -0.2128 | -0.7284 | -0.0464 | 0.4763 | -0.0376 | -0.074 | 1.0052 | 0.1401 | 0.2836 | 0.8867 | -8.761 | 51.1752 | 5 | 0.093 | 0.3486 | -0.1377 | 1.9748 | -1.8735 | 2.9739 | 0.2371 | -0.3055 | -0.0054 | 0.4266 | 0.1246 | 0.3166 | -0.1221 | -0.7867 | -0.2708 | 0.571 | 0.0693 | -0.0065 | 0.7419 | 0.1577 | 0.2455 | 1.9298 | -6.1071 | 76.8614 | 6 | 3.0928 | 0.7852 | -0.729 | 6.4391 | -6.7192 | 7.0104 | 0.1837 | -0.0735 | 0.7363 | 0.8406 | -0.2174 | -0.0768 | -1.5944 | 0.0073 | -0.0139 | 1.0816 | -0.0662 | 0.1083 | 0.3754 | -0.0006 | 0.3649 | 7.3034 | 12.3416 | 53.7289 | 7 | 1.7021 | 0.1963 | 0.7483 | 0.0328 | 0.2846 | 6.0325 | -0.0458 | 0.1473 | 0.1863 | -0.0554 | -0.205 | 0.1429 | -0.6014 | -0.3596 | 0.3608 | 0.8509 | -0.0542 | -0.2613 | 0.2697 | 0.0304 | 0.3319 | 9.4512 | 14.1423 | 36.7214 | 8 | 1.1958 | 0.3416 | -0.672 | 0.5246 | 0.0233 | 0.4981 | -0.0416 | -0.3095 | -0.2816 | 0.2677 | -0.1859 | -0.1697 | 0.1507 | 0.2745 | -0.0248 | -0.0222 | -0.0166 | 0.0335 | 0.4003 | 0.1305 | 0.2373 | 20.6333 | 4.3449 | 23.56 | 9 | 0.2826 | 0.0523 | -0.0031 | 0.528 | -0.0576 | 0.0019 | -0.0222 | -0.0905 | -0.1054 | 0.4801 | -0.123 | -0.0671 | -0.0276 | 0.1336 | -0.3726 | 0.1971 | -0.0553 | -0.1703 | 0.2946 | 0.2314 | 0.1115 | 13.5516 | -0.3099 | 44.0373 | 10 | 1.732 | 0.414 | 0.3174 | 1.5126 | 0.8199 | 3.6552 | -0.1308 | -0.1871 | -0.2892 | -0.0441 | -0.1207 | -0.3689 | 0.0716 | 0.6067 | 0.1906 | 0.6509 | 0.0725 | -0.0344 | 0.3162 | 0.0382 | 0.3026 | 19.4443 | -8.0753 | 66.2716 | 11 | 0.5715 | -0.3312 | 0.3236 | 1.4071 | -1.3698 | 2.0397 | 0.0252 | -0.0731 | -0.2543 | -0.2441 | -0.135 | -0.1994 | 0.7275 | 0.2181 | -0.059 | 0.7841 | 0.0054 | -0.0293 | 0.5311 | 0.2284 | 0.3169 | 16.2183 | -13.6548 | 62.8649 | 12 | 0.6584 | 0.0971 | 0.0838 | 0.9481 | -0.2358 | 1.5233 | -0.0243 | 0.1429 | 0.0322 | -0.1395 | -0.0274 | -0.155 | 0.0119 | 0.0786 | 0.1539 | 0.548 | -0.026 | 0.0698 | 0.2859 | 0.2935 | 0.2986 | 13.1553 | -8.1897 | 30.3147 |
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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 33 through 81 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 82 through 133 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 134 through 161 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 162 through 192 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 193 through 242 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 243 through 272 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 273 through 298 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 33 through 81 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 82 through 163 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 164 through 221 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 222 through 272 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 273 through 298 ) | | | | | | | | | | | |
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