ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0352精密化 | XDS | | データ削減 | Aimless | | 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: 3QBX 解像度: 2→47.292 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.961 / WRfactor Rfree: 0.2 / WRfactor Rwork: 0.166 / SU B: 5.139 / SU ML: 0.085 / Average fsc free: 0.9678 / Average fsc work: 0.9789 / 交差検証法: THROUGHOUT / ESU R: 0.033 / ESU R Free: 0.03 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2121 | 2667 | 4.834 % | RANDOM |
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Rwork | 0.1776 | 52500 | - | - |
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all | 0.179 | - | - | - |
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obs | - | 55167 | 99.978 % | - |
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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: 51.715 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.319 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.319 Å2 | 0 Å2 |
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3- | - | - | 0.638 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→47.292 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5413 | 0 | 2 | 173 | 5588 |
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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_d0.004 | 0.012 | 5541 | X-RAY DIFFRACTION | r_bond_other_d0.009 | 0.016 | 5033 | X-RAY DIFFRACTION | r_angle_refined_deg1.04 | 1.64 | 7542 | X-RAY DIFFRACTION | r_angle_other_deg0.473 | 1.557 | 11705 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.299 | 5 | 711 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg5.367 | 5 | 49 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.426 | 10 | 849 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg13.452 | 10 | 250 | X-RAY DIFFRACTION | r_chiral_restr0.055 | 0.2 | 829 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 6509 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1091 | X-RAY DIFFRACTION | r_nbd_refined0.21 | 0.2 | 1136 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.189 | 0.2 | 4678 | X-RAY DIFFRACTION | r_nbtor_refined0.17 | 0.2 | 2700 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.077 | 0.2 | 2908 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.151 | 0.2 | 230 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.141 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.126 | 0.2 | 16 | X-RAY DIFFRACTION | r_nbd_other0.187 | 0.2 | 47 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.122 | 0.2 | 9 | X-RAY DIFFRACTION | r_mcbond_it2.437 | 4.66 | 2853 | X-RAY DIFFRACTION | r_mcbond_other2.437 | 4.659 | 2853 | X-RAY DIFFRACTION | r_mcangle_it3.525 | 6.984 | 3561 | X-RAY DIFFRACTION | r_mcangle_other3.524 | 6.983 | 3562 | X-RAY DIFFRACTION | r_scbond_it2.409 | 4.952 | 2688 | X-RAY DIFFRACTION | r_scbond_other2.408 | 4.951 | 2689 | X-RAY DIFFRACTION | r_scangle_it3.522 | 7.323 | 3981 | X-RAY DIFFRACTION | r_scangle_other3.522 | 7.322 | 3982 | X-RAY DIFFRACTION | r_lrange_it5.524 | 60.694 | 6068 | X-RAY DIFFRACTION | r_lrange_other5.487 | 60.512 | 6043 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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2-2.052 | 0.471 | 188 | 0.397 | 3862 | X-RAY DIFFRACTION | 99.8521 | 2.052-2.108 | 0.452 | 192 | 0.313 | 3775 | X-RAY DIFFRACTION | 100 | 2.108-2.169 | 0.37 | 155 | 0.263 | 3695 | X-RAY DIFFRACTION | 100 | 2.169-2.236 | 0.309 | 165 | 0.245 | 3592 | X-RAY DIFFRACTION | 100 | 2.236-2.309 | 0.218 | 174 | 0.191 | 3460 | X-RAY DIFFRACTION | 100 | 2.309-2.39 | 0.212 | 170 | 0.195 | 3351 | X-RAY DIFFRACTION | 100 | 2.39-2.48 | 0.257 | 155 | 0.193 | 3230 | X-RAY DIFFRACTION | 100 | 2.48-2.582 | 0.223 | 132 | 0.176 | 3125 | X-RAY DIFFRACTION | 100 | 2.582-2.696 | 0.214 | 139 | 0.18 | 3008 | X-RAY DIFFRACTION | 100 | 2.696-2.828 | 0.246 | 158 | 0.184 | 2833 | X-RAY DIFFRACTION | 100 | 2.828-2.98 | 0.208 | 149 | 0.187 | 2715 | X-RAY DIFFRACTION | 100 | 2.98-3.161 | 0.241 | 167 | 0.189 | 2506 | X-RAY DIFFRACTION | 100 | 3.161-3.379 | 0.201 | 128 | 0.194 | 2430 | X-RAY DIFFRACTION | 100 | 3.379-3.649 | 0.211 | 135 | 0.183 | 2212 | X-RAY DIFFRACTION | 100 | 3.649-3.997 | 0.164 | 79 | 0.164 | 2102 | X-RAY DIFFRACTION | 100 | 3.997-4.468 | 0.183 | 112 | 0.141 | 1867 | X-RAY DIFFRACTION | 100 | 4.468-5.157 | 0.184 | 99 | 0.139 | 1640 | X-RAY DIFFRACTION | 100 | 5.157-6.31 | 0.21 | 78 | 0.16 | 1393 | X-RAY DIFFRACTION | 99.9321 | 6.31-8.902 | 0.14 | 53 | 0.131 | 1090 | X-RAY DIFFRACTION | 100 | 8.902-47.292 | 0.173 | 39 | 0.143 | 614 | X-RAY DIFFRACTION | 99.2401 |
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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 | 0.1895 | 0.0931 | -0.1572 | 0.4254 | -0.0733 | 0.1432 | -0.0055 | -0.058 | -0.0051 | 0.1275 | -0.0252 | -0.0136 | -0.0067 | 0.0476 | 0.0307 | 0.0579 | 0.0054 | -0.033 | 0.0342 | -0.0236 | 0.0898 | 13.3127 | 18.4269 | 0.8601 | 2 | 0.6763 | 0.21 | -0.1972 | 0.1562 | -0.1296 | 0.1116 | -0.0546 | 0.2103 | -0.0075 | -0.0543 | 0.0426 | 0.0079 | 0.0381 | -0.0464 | 0.0119 | 0.0422 | 0.0004 | -0.0442 | 0.0813 | -0.0276 | 0.0852 | 22.8975 | 24.2113 | -39.3492 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | { A|1-363 } | A1 - 363 | 2 | X-RAY DIFFRACTION | 2 | { B|1-363 } | B1 - 363 | | |
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