ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | SHARP | | 位相決定 | REFMAC | 5.5.0104精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.8→20 Å / Cor.coef. Fo:Fc: 0.908 / Cor.coef. Fo:Fc free: 0.909 / SU B: 33.155 / SU ML: 0.298 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(I): 3 / ESU R Free: 0.385 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.26006 | 1276 | 7.7 % | RANDOM |
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Rwork | 0.24511 | - | - | - |
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obs | 0.24626 | 15279 | 99.91 % | - |
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all | - | 15293 | - | - |
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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 |
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原子変位パラメータ | Biso mean: 33.286 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.14 Å2 | -0.07 Å2 | 0 Å2 |
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2- | - | -0.14 Å2 | 0 Å2 |
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3- | - | - | 0.21 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.8→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4035 | 0 | 1 | 0 | 4036 |
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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_d0.002 | 0.022 | 4129 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg0.335 | 1.974 | 5600 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.623 | 5 | 495 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.655 | 24.392 | 189 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.258 | 15 | 593 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.154 | 15 | 13 | X-RAY DIFFRACTION | r_chiral_restr0.03 | 0.2 | 633 | X-RAY DIFFRACTION | r_gen_planes_refined0.001 | 0.021 | 3108 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.269 | 1.5 | 2509 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.495 | 2 | 4043 | X-RAY DIFFRACTION | r_scbond_it0.434 | 3 | 1620 | X-RAY DIFFRACTION | r_scangle_it0.701 | 4.5 | 1557 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.801→2.873 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.333 | 94 | - |
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Rwork | 0.321 | 1120 | - |
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obs | - | 1214 | 99.67 % |
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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 | 4.6503 | -0.5647 | 0.3369 | 7.9924 | 2.9133 | 5.6435 | -0.3731 | -0.3649 | 0.539 | -0.1456 | 0.0705 | 0.0185 | -0.2125 | -0.0331 | 0.3026 | 0.328 | -0.0096 | -0.0396 | 0.3064 | -0.0261 | 0.3519 | -44.1845 | 35.7798 | 14.9904 | 2 | 1.7407 | -0.6621 | 0.4295 | 1.6281 | -0.2569 | 2.7272 | 0.0039 | -0.0049 | 0.0379 | -0.0003 | 0.1029 | -0.0613 | 0.0289 | -0.0216 | -0.1069 | 0.2997 | -0.0021 | -0.0277 | 0.291 | -0.0188 | 0.3031 | -46.8159 | 25.9634 | 12.6579 | 3 | 1.8026 | -0.6118 | 0.1436 | 2.1324 | 0.5935 | 1.3666 | -0.1585 | 0.1864 | -0.2648 | 0.2056 | 0.1133 | 0.21 | 0.1221 | -0.1363 | 0.0452 | 0.3538 | -0.0084 | 0.012 | 0.3107 | -0.0355 | 0.3218 | -45.5647 | 17.4789 | 12.3298 | 4 | 2.8952 | -1.3039 | -0.3268 | 3.7208 | 1.9981 | 1.1316 | 0.0278 | 0.2837 | -0.0615 | -0.1106 | 0.0248 | -0.0984 | -0.0512 | 0.0689 | -0.0527 | 0.3215 | -0.0087 | 0.0105 | 0.4222 | -0.0367 | 0.3208 | -39.7281 | 17.5911 | 1.2783 | 5 | 3.9619 | -1.6265 | -0.5383 | 7.6288 | 1.4234 | 1.1207 | -0.1782 | 0.388 | -0.656 | 0.0707 | 0.1687 | 1.0206 | 0.3916 | -0.092 | 0.0094 | 0.3595 | -0.0177 | -0.0296 | 0.3816 | -0.1198 | 0.3902 | -47.5353 | 7.2894 | -0.4442 | 6 | 2.6358 | -0.0384 | -0.1541 | 2.073 | 0.39 | 0.0882 | -0.0084 | 0.3829 | -0.0386 | -0.21 | 0.0479 | -0.2505 | 0.0054 | -0.014 | -0.0395 | 0.3255 | -0.0018 | 0.0119 | 0.3744 | -0.0679 | 0.3005 | -38.0675 | 19.0561 | 4.4221 | 7 | 5.1566 | 0.8557 | 2.8444 | 0.8093 | 0.6197 | 4.9675 | 0.159 | -0.1376 | -0.2185 | 0.3981 | 0.0516 | -0.3607 | 0.67 | 0.0933 | -0.2106 | 0.352 | 0.0756 | -0.2269 | 0.3604 | -0.0941 | 0.4819 | -18.5932 | 17.6103 | 22.3275 | 8 | 6.3535 | 0.8572 | -1.2352 | 1.7315 | 0.6795 | 2.4055 | -0.2954 | 0.3795 | 0.5726 | 0.0851 | 0.2103 | -0.9918 | -0.1794 | 1.0999 | 0.0851 | 0.0767 | -0.1844 | -0.2495 | 0.8826 | 0.2983 | 1.1695 | -13.241 | 23.4123 | 13.3501 | 9 | 3.2339 | 1.2104 | 0.2715 | 3.4997 | -2.419 | 2.8788 | 0.0013 | 0.3413 | -0.1238 | 0.3699 | -0.2756 | -0.6287 | 0.0485 | 0.2478 | 0.2744 | 0.2794 | 0.0251 | -0.1446 | 0.449 | -0.0603 | 0.4304 | -20.9487 | 22.5173 | 15.222 | 10 | 4.1285 | -1.2477 | 0.1793 | 4.2793 | 0.7725 | 3.8177 | -0.0997 | 0.3706 | 0.512 | -0.2493 | 0.1436 | -0.4146 | -0.2861 | 0.2304 | -0.0439 | 0.2781 | -0.0784 | 0.0401 | 0.3259 | 0.0149 | 0.3477 | -32.9969 | 29.8046 | 4.7278 | 11 | 9.1397 | 2.9773 | 2.2599 | 2.3642 | 0.0381 | 7.5231 | -0.2289 | -0.4254 | -0.2252 | -0.0956 | 0.0082 | -0.5087 | -0.6734 | 0.1092 | 0.2207 | 0.4658 | 0.2692 | -0.276 | 0.3247 | -0.1449 | 0.4587 | -21.4711 | 15.2114 | 39.9639 | 12 | 4.4721 | 2.2451 | 1.0163 | 2.269 | 1.927 | 1.9967 | 0.0302 | 0.0442 | -1.1791 | 0.2454 | 0.2209 | -0.6121 | 0.272 | 0.2832 | -0.2511 | 0.569 | 0.3013 | -0.2279 | 0.337 | 0.049 | 0.5722 | -27.4013 | 6.8321 | 35.586 | 13 | 1.6593 | -0.8868 | 0.6671 | 2.7449 | -0.6274 | 0.7796 | -0.032 | -0.2991 | -0.5181 | 0.2695 | 0.0691 | -0.044 | 0.2893 | 0.2139 | -0.0371 | 0.638 | 0.3063 | -0.2443 | 0.3834 | 0.123 | 0.4988 | -31.0651 | 3.0486 | 45.1893 | 14 | 4.5472 | -2.5523 | 1.2513 | 2.665 | 0.5348 | 1.5932 | -0.0959 | -0.1121 | -0.3407 | 0.3089 | 0.1331 | 0.2077 | 0.2084 | 0.0326 | -0.0373 | 0.4052 | 0.0457 | -0.0115 | 0.3445 | -0.0312 | 0.2824 | -49 | 21.6738 | 30.7228 | 15 | 5.0621 | -1.3101 | -2.5785 | 3.6403 | -1.6382 | 2.9616 | -0.3883 | -0.375 | -0.1927 | 0.5281 | 0.5416 | 0.3696 | 0.0425 | -0.115 | -0.1532 | 0.6366 | 0.1511 | -0.0143 | 0.284 | 0.0863 | 0.2003 | -52.245 | 21.5957 | 41.2805 | 16 | 3.2584 | -2.1125 | 0.1942 | 2.9483 | 1.5247 | 1.7605 | -0.351 | -0.4638 | -0.0975 | 0.433 | 0.3932 | 0.0092 | 0.0851 | 0.0426 | -0.0421 | 0.5716 | 0.1779 | -0.1241 | 0.4248 | 0.0508 | 0.2205 | -41.4978 | 18.8564 | 41.829 | 17 | 2.6608 | -3.1376 | -4.4543 | 3.9813 | 5.6398 | 7.9896 | -0.3172 | -1.2806 | 0.2667 | 0.11 | 0.9196 | -0.3306 | 0.1643 | 1.5114 | -0.6024 | 0.6763 | 0.1361 | -0.4819 | 1.3928 | -0.0029 | 0.3825 | -30.1797 | 17.9388 | 47.5354 |
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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 | A436 - 445 | 2 | X-RAY DIFFRACTION | 2 | A446 - 466 | 3 | X-RAY DIFFRACTION | 3 | A467 - 489 | 4 | X-RAY DIFFRACTION | 4 | A490 - 509 | 5 | X-RAY DIFFRACTION | 5 | A510 - 540 | 6 | X-RAY DIFFRACTION | 6 | A541 - 578 | 7 | X-RAY DIFFRACTION | 7 | A579 - 616 | 8 | X-RAY DIFFRACTION | 8 | A617 - 653 | 9 | X-RAY DIFFRACTION | 9 | A654 - 682 | 10 | X-RAY DIFFRACTION | 10 | A683 - 713 | 11 | X-RAY DIFFRACTION | 11 | B436 - 466 | 12 | X-RAY DIFFRACTION | 12 | B467 - 493 | 13 | X-RAY DIFFRACTION | 13 | B494 - 570 | 14 | X-RAY DIFFRACTION | 14 | B571 - 621 | 15 | X-RAY DIFFRACTION | 15 | B622 - 658 | 16 | X-RAY DIFFRACTION | 16 | B659 - 700 | 17 | X-RAY DIFFRACTION | 17 | B701 - 713 | | | | | | | | | | | | | | | | | |
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