ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | CNS | | 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: PDB ENTRY 3ICD 解像度: 2.2→39.84 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.92 / SU B: 5.778 / SU ML: 0.148 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: TLS / 交差検証法: THROUGHOUT / ESU R: 0.276 / ESU R Free: 0.207 / 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 | 0.25059 | 2606 | 5.1 % | RANDOM |
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Rwork | 0.22479 | - | - | - |
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obs | 0.22609 | 48984 | 99.87 % | - |
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all | - | 51590 | - | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 19.407 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.65 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.65 Å2 | 0 Å2 |
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3- | - | - | 1.3 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→39.84 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6595 | 0 | 0 | 162 | 6757 |
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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 | 0.021 | 6667 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.272 | 1.961 | 9053 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.575 | 5 | 847 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.087 | 0.2 | 1000 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 5092 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.205 | 0.2 | 3284 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.147 | 0.2 | 332 | 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_refined0.227 | 0.2 | 51 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.192 | 0.2 | 9 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it0.415 | 1.5 | 4212 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.761 | 2 | 6760 | X-RAY DIFFRACTION | r_scbond_it1.553 | 3 | 2455 | X-RAY DIFFRACTION | r_scangle_it2.427 | 4.5 | 2293 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION 数 | タイプ | Rms dev position (Å) | Weight position |
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672 | tight positional0.06 | 0.05 | 1619 | medium positional0.43 | 0.5 | 743 | loose positional0.67 | 5 | 672 | tight thermal0.13 | 0.5 | 1619 | medium thermal0.66 | 2 | 743 | loose thermal1.6 | 10 | | | | | | |
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LS精密化 シェル | 解像度: 2.2→2.257 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.283 | 176 |
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Rwork | 0.252 | 3552 |
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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 | 2.2876 | 0.5902 | -0.2358 | 4.0872 | -0.3046 | 1.9282 | 0.0397 | -0.2773 | -0.2574 | 0.3405 | -0.0549 | -0.0041 | 0.0973 | -0.0037 | 0.0152 | 0.0676 | -0.0021 | -0.0248 | 0.2131 | -0.0066 | 0.0094 | 151.3561 | 92.7182 | -138.4159 | 2 | 2.9706 | 1.9512 | -0.7407 | 2.7796 | -0.4941 | 1.9684 | -0.0184 | -0.0042 | 0.2452 | -0.0756 | -0.0513 | 0.4689 | -0.2204 | -0.213 | 0.0697 | 0.0496 | 0.0397 | -0.0343 | 0.1393 | -0.0361 | 0.1561 | 128.6249 | 93.0646 | -156.6432 | 3 | 1.6135 | 0.7965 | -0.6034 | 3.5278 | 0.4539 | 2.799 | -0.0081 | 0.0661 | 0.0963 | -0.3193 | 0.0542 | 0.0273 | -0.3623 | 0.0624 | -0.046 | 0.11 | -0.0155 | -0.0133 | 0.1506 | -0.0438 | 0.0358 | 153.3916 | 104.8305 | -152.5179 | 4 | 5.481 | 3.1691 | 1.4723 | 9.2166 | -2.3533 | 4.066 | -0.4942 | 1.1007 | 0.0297 | -1.6014 | 1.0172 | 1.9385 | 0.4834 | -0.2139 | -0.523 | 0.6287 | -0.2458 | -0.429 | 0.7512 | 0.1114 | 0.7595 | 116.2862 | 82.4666 | -191.7603 | 5 | 2.7007 | 1.1075 | -1.3387 | 1.4906 | -0.1673 | 1.7624 | -0.3831 | 0.3261 | -0.4778 | -0.3591 | 0.0848 | -0.1442 | 0.0961 | -0.0676 | 0.2983 | 0.16 | -0.046 | 0.03 | 0.2109 | -0.085 | 0.1856 | 137.1881 | 80.5118 | -171.3408 | 6 | 4.1283 | 2.8457 | -1.3836 | 11.7412 | -3.9994 | 4.8201 | -0.4281 | 1.2136 | 0.6583 | -0.9196 | 0.6664 | 0.7734 | -0.4981 | -0.2173 | -0.2384 | 0.5894 | -0.154 | -0.2761 | 0.742 | 0.2511 | 0.3956 | 127.6162 | 97.582 | -190.4098 | 7 | 0.7154 | 0.3721 | 0.1478 | 1.2229 | 0.3233 | 0.6145 | -0.0267 | -0.0284 | -0.0131 | 0.0377 | 0.0415 | 0.0181 | -0.0403 | 0.0841 | -0.0148 | 0.151 | -0.0023 | 0.0077 | 0.2011 | -0.0254 | 0.1134 | 147.7912 | 95.8119 | -149.6071 | 8 | 2.0765 | 1.107 | -0.4661 | 0.5023 | -0.334 | 0.396 | -0.1962 | 0.1293 | -0.1251 | -0.1944 | 0.0881 | 0.0033 | 0.0005 | 0.019 | 0.1081 | 0.278 | -0.042 | 0.0639 | 0.2997 | -0.0148 | 0.2428 | 132.7547 | 81.8688 | -167.0641 |
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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 | A6 - 131 | 2 | X-RAY DIFFRACTION | 2 | A132 - 321 | 3 | X-RAY DIFFRACTION | 3 | A322 - 435 | 4 | X-RAY DIFFRACTION | 4 | B7 - 131 | 5 | X-RAY DIFFRACTION | 5 | B132 - 321 | 6 | X-RAY DIFFRACTION | 6 | B322 - 432 | 7 | X-RAY DIFFRACTION | 7 | A436 - 557 | 8 | X-RAY DIFFRACTION | 8 | B436 - 472 | | | | | | | | |
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