ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHASER | | 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: 3IXF 解像度: 1.93→37.318 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.918 / SU B: 8.014 / SU ML: 0.122 / 交差検証法: FREE R-VALUE / ESU R: 0.193 / ESU R Free: 0.169 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2291 | 1005 | 4.761 % |
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Rwork | 0.174 | 20103 | - |
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all | 0.177 | - | - |
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obs | - | 21108 | 99.59 % |
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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 BULK SOLVENT |
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原子変位パラメータ | Biso mean: 21.484 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.217 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.487 Å2 | -0 Å2 |
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3- | - | - | -0.27 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.93→37.318 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2133 | 0 | 199 | 137 | 2469 |
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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_d0.013 | 0.013 | 2771 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.015 | 2496 | X-RAY DIFFRACTION | r_angle_refined_deg1.912 | 1.698 | 3803 | X-RAY DIFFRACTION | r_angle_other_deg1.551 | 1.622 | 5778 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.704 | 5 | 362 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.27 | 22.895 | 152 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.816 | 15 | 468 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg21.171 | 15 | 18 | X-RAY DIFFRACTION | r_chiral_restr0.107 | 0.2 | 327 | X-RAY DIFFRACTION | r_gen_planes_refined0.01 | 0.02 | 3353 | X-RAY DIFFRACTION | r_gen_planes_other0.005 | 0.02 | 715 | X-RAY DIFFRACTION | r_nbd_refined0.268 | 0.2 | 796 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.196 | 0.2 | 2432 | X-RAY DIFFRACTION | r_nbtor_refined0.187 | 0.2 | 1355 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.087 | 0.2 | 1077 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.162 | 0.2 | 156 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.16 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.255 | 0.2 | 24 | X-RAY DIFFRACTION | r_nbd_other0.247 | 0.2 | 74 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.209 | 0.2 | 16 | X-RAY DIFFRACTION | r_mcbond_it1.145 | 1.728 | 1280 | X-RAY DIFFRACTION | r_mcbond_other1.141 | 1.726 | 1279 | X-RAY DIFFRACTION | r_mcangle_it1.78 | 2.588 | 1650 | X-RAY DIFFRACTION | r_mcangle_other1.781 | 2.589 | 1651 | X-RAY DIFFRACTION | r_scbond_it1.87 | 2.108 | 1491 | X-RAY DIFFRACTION | r_scbond_other1.869 | 2.11 | 1484 | X-RAY DIFFRACTION | r_scangle_it2.768 | 3.05 | 2131 | X-RAY DIFFRACTION | r_scangle_other2.768 | 3.05 | 2120 | X-RAY DIFFRACTION | r_lrange_it8.788 | 23.075 | 3517 | X-RAY DIFFRACTION | r_lrange_other8.773 | 22.998 | 3499 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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1.93-1.98 | 0.337 | 89 | 0.28 | 1439 | X-RAY DIFFRACTION | 98.6443 | 1.98-2.034 | 0.274 | 78 | 0.234 | 1394 | X-RAY DIFFRACTION | 99.4595 | 2.034-2.093 | 0.242 | 62 | 0.197 | 1411 | X-RAY DIFFRACTION | 99.7967 | 2.093-2.157 | 0.225 | 79 | 0.169 | 1310 | X-RAY DIFFRACTION | 99.9281 | 2.157-2.228 | 0.187 | 65 | 0.158 | 1315 | X-RAY DIFFRACTION | 100 | 2.228-2.306 | 0.205 | 56 | 0.165 | 1295 | X-RAY DIFFRACTION | 100 | 2.306-2.393 | 0.238 | 56 | 0.16 | 1228 | X-RAY DIFFRACTION | 100 | 2.393-2.49 | 0.194 | 50 | 0.139 | 1195 | X-RAY DIFFRACTION | 100 | 2.49-2.601 | 0.218 | 69 | 0.15 | 1122 | X-RAY DIFFRACTION | 100 | 2.601-2.727 | 0.191 | 44 | 0.156 | 1111 | X-RAY DIFFRACTION | 100 | 2.727-2.874 | 0.221 | 41 | 0.161 | 1036 | X-RAY DIFFRACTION | 100 | 2.874-3.048 | 0.224 | 62 | 0.153 | 972 | X-RAY DIFFRACTION | 99.807 | 3.048-3.257 | 0.282 | 41 | 0.183 | 943 | X-RAY DIFFRACTION | 99.8985 | 3.257-3.517 | 0.178 | 32 | 0.159 | 879 | X-RAY DIFFRACTION | 99.5628 | 3.517-3.851 | 0.204 | 44 | 0.168 | 796 | X-RAY DIFFRACTION | 99.6441 | 3.851-4.302 | 0.199 | 31 | 0.155 | 745 | X-RAY DIFFRACTION | 99.106 | 4.302-4.961 | 0.235 | 37 | 0.155 | 640 | X-RAY DIFFRACTION | 98.9766 | 4.961-6.059 | 0.394 | 26 | 0.227 | 562 | X-RAY DIFFRACTION | 98.6577 | 6.059-8.502 | 0.205 | 22 | 0.197 | 443 | X-RAY DIFFRACTION | 97.8947 | 8.502-37.318 | 0.234 | 21 | 0.253 | 259 | X-RAY DIFFRACTION | 95.8904 |
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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 | 0.253 | -0.1024 | 0.4147 | 0.2602 | 0.2451 | 1.4623 | -0.0391 | 0.027 | -0.0044 | -0.0074 | 0.023 | 0.0112 | -0.1032 | 0.1138 | 0.0162 | 0.0267 | -0.0118 | 0.008 | 0.021 | 0.0088 | 0.0122 | -8.9579 | -4.2144 | 14.9596 | 2 | 0.5456 | -0.2479 | -0.2389 | 0.7466 | 0.1127 | 0.3073 | -0.03 | 0.0068 | 0.0466 | 0.0582 | 0.0001 | 0.045 | 0.0682 | -0.0143 | 0.03 | 0.02 | -0.0008 | 0.0135 | 0.0121 | -0.0111 | 0.0306 | -36.0923 | -2.3391 | 11.9116 |
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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 | ALLA1 - 137 | 2 | X-RAY DIFFRACTION | 2 | ALLB1 - 137 | | | | |
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