ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | REFMAC | refmac_5.5.0096精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | SOLVE | | 位相決定 | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.9→45.925 Å / Cor.coef. Fo:Fc: 0.921 / Cor.coef. Fo:Fc free: 0.883 / WRfactor Rfree: 0.284 / WRfactor Rwork: 0.219 / ESU R: 1.078 / ESU R Free: 0.479 / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2949 | 455 | 5.373 % |
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Rwork | 0.2287 | - | - |
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obs | - | 8469 | 94.944 % |
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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: 1.4 Å / 溶媒モデル: MASK BULK SOLVENT |
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原子変位パラメータ | Biso mean: 16.591 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.078 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.357 Å2 | 0 Å2 |
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3- | - | - | -0.279 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.9→45.925 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2355 | 0 | 0 | 0 | 2355 |
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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_d0.011 | 0.022 | 2399 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1577 | X-RAY DIFFRACTION | r_angle_refined_deg1.248 | 1.957 | 3258 | X-RAY DIFFRACTION | r_angle_other_deg0.863 | 3 | 3871 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.072 | 5 | 303 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.984 | 24.766 | 107 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.667 | 15 | 417 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.56 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.066 | 0.2 | 378 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.021 | 2667 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 446 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.15 | 0.2 | 11 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.25 | 0.2 | 4 | | | | | | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.888-2.963 | 0.421 | 27 | 0.314 | 465 | 645 | 76.279 | 2.963-3.044 | 0.385 | 36 | 0.3 | 538 | 626 | 91.693 | 3.044-3.132 | 0.313 | 45 | 0.281 | 534 | 600 | 96.5 | 3.132-3.228 | 0.361 | 20 | 0.262 | 561 | 600 | 96.833 | 3.228-3.333 | 0.317 | 37 | 0.254 | 534 | 579 | 98.618 | 3.333-3.449 | 0.331 | 30 | 0.252 | 514 | 555 | 98.018 | 3.449-3.579 | 0.279 | 29 | 0.221 | 500 | 541 | 97.782 | 3.579-3.724 | 0.265 | 14 | 0.228 | 498 | 519 | 98.651 | 3.724-3.888 | 0.319 | 23 | 0.214 | 465 | 500 | 97.6 | 3.888-4.077 | 0.384 | 25 | 0.209 | 448 | 485 | 97.526 | 4.077-4.295 | 0.272 | 19 | 0.22 | 435 | 465 | 97.634 | 4.295-4.553 | 0.25 | 22 | 0.19 | 397 | 432 | 96.991 | 4.553-4.864 | 0.277 | 22 | 0.219 | 367 | 404 | 96.287 | 4.864-5.249 | 0.356 | 31 | 0.247 | 345 | 390 | 96.41 | 5.249-5.743 | 0.313 | 20 | 0.26 | 327 | 366 | 94.809 | 5.743-6.408 | 0.261 | 10 | 0.252 | 308 | 331 | 96.073 | 6.408-7.375 | 0.19 | 14 | 0.221 | 255 | 286 | 94.056 | 7.375-8.975 | 0.201 | 13 | 0.178 | 227 | 251 | 95.618 | 8.975-12.457 | 0.212 | 12 | 0.162 | 179 | 207 | 92.271 | 12.457-45.925 | 0.343 | 6 | 0.284 | 117 | 138 | 89.13 |
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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 | 41.6422 | -9.0298 | -41.2514 | 14.6305 | 5.9222 | 41.729 | 0.9535 | -0.3066 | 1.1897 | 0.3544 | 0.2988 | 0.6296 | -1.2583 | -0.0683 | -1.2523 | 0.7968 | 0.1561 | -0.2012 | 0.7784 | -0.2058 | 0.5849 | 14.8338 | 6.3336 | 73.0548 | 2 | 1.9937 | -0.407 | -0.5369 | 4.8272 | -0.6968 | 3.7615 | 0.0501 | 0.1107 | -0.1147 | -0.0019 | -0.0967 | 0.0506 | 0.0407 | 0.0503 | 0.0466 | 0.1959 | -0.031 | 0.0114 | 0.1746 | -0.0114 | 0.2247 | 15.6721 | 4.0244 | 60.4596 | 3 | 2.0963 | -1.8289 | 0.3171 | 7.4355 | -4.5771 | 4.318 | -0.3116 | 0.081 | 0.2453 | 0.1055 | 0.1826 | 0.0197 | -0.1601 | 0.1795 | 0.129 | 0.3866 | -0.0001 | -0.0454 | 0.46 | -0.044 | 0.4209 | 12.8206 | 7.5856 | 45.5793 | 4 | 3.5127 | 1.1328 | -1.3335 | 6.861 | 0.7107 | 5.7583 | -0.0985 | -0.3052 | 0.0844 | 0.0481 | 0.049 | -0.1793 | -0.1765 | 0.1831 | 0.0495 | 0.3143 | -0.0455 | -0.0347 | 0.2654 | -0.0012 | 0.2389 | 12.6149 | 11.2945 | 36.1901 | 5 | 1.1624 | -0.6928 | 0.7355 | 3.2164 | -2.419 | 1.9098 | -0.0228 | 0.1938 | -0.1992 | 0.0964 | -0.1703 | -0.3672 | 0.0665 | 0.2253 | 0.1931 | 0.5033 | 0.0527 | -0.0886 | 0.4003 | -0.077 | 0.3797 | 7.2011 | 10.9051 | 26.1376 | 6 | 26.4975 | -9.6325 | 5.6937 | 8.1877 | -1.7271 | 6.2398 | -0.123 | -1.0207 | -0.8321 | -0.2005 | 0.3352 | 0.3718 | 0.5131 | -0.0729 | -0.2122 | 0.5504 | -0.0143 | -0.0829 | 0.2971 | -0.0112 | 0.4257 | 1.3116 | 8.9585 | 20.1523 | 7 | 5.7734 | 1.0961 | 0.6751 | 4.1842 | 0.3102 | 3.6291 | 0.0249 | 0.1335 | -0.3023 | -0.0794 | -0.0325 | 0.0767 | 0.1313 | -0.1138 | 0.0076 | 0.2874 | 0.0191 | -0.0168 | 0.1456 | 0.0036 | 0.1974 | -2.9849 | 19.4897 | 8.7102 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLA12 - 20 | 2 | X-RAY DIFFRACTION | 2 | ALLA21 - 86 | 3 | X-RAY DIFFRACTION | 3 | ALLA87 - 132 | 4 | X-RAY DIFFRACTION | 4 | ALLA133 - 181 | 5 | X-RAY DIFFRACTION | 5 | ALLA182 - 221 | 6 | X-RAY DIFFRACTION | 6 | ALLA222 - 237 | 7 | X-RAY DIFFRACTION | 7 | ALLA238 - 315 | | | | | | | | | | | | | | |
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