ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | AMoRE | | 位相決定 | REFMAC | 5.2.0019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: 分子置換 開始モデル: 3GUI 解像度: 1.5→45.54 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.934 / SU B: 4.775 / SU ML: 0.08 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.1 / ESU R Free: 0.098 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.25111 | 2379 | 5.1 % | RANDOM |
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Rwork | 0.22132 | - | - | - |
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obs | 0.22285 | 44479 | 98.26 % | - |
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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 |
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原子変位パラメータ | Biso mean: 31.438 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.03 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.03 Å2 | 0 Å2 |
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3- | - | - | -2.06 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.5→45.54 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2586 | 0 | 26 | 219 | 2831 |
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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_d0.022 | 0.022 | 2690 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.834 | 1.968 | 3623 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.689 | 5 | 330 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.607 | 23.538 | 130 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.939 | 15 | 490 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.575 | 15 | 27 | X-RAY DIFFRACTION | r_chiral_restr0.144 | 0.2 | 394 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 2033 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.217 | 0.2 | 1339 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.31 | 0.2 | 1811 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.214 | 0.2 | 183 | 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_refined0.246 | 0.2 | 53 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.171 | 0.2 | 23 | 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_it1.108 | 1.5 | 1682 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.572 | 2 | 2607 | X-RAY DIFFRACTION | r_scbond_it2.559 | 3 | 1170 | X-RAY DIFFRACTION | r_scangle_it4.009 | 4.5 | 1013 | 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 / Refine-ID: X-RAY DIFFRACTION Ens-ID | 数 | タイプ | Rms dev position (Å) | Weight position |
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1 | 100 | tight positional0.03 | 0.05 | 3 | 79 | tight positional0.04 | 0.05 | 5 | 894 | tight positional0.03 | 0.05 | 2 | 123 | medium positional0.28 | 0.5 | 4 | 96 | medium positional0.2 | 0.5 | 1 | 100 | tight thermal0.22 | 0.5 | 3 | 79 | tight thermal0.36 | 0.5 | 5 | 894 | tight thermal0.18 | 0.5 | 2 | 123 | medium thermal1.14 | 2 | 4 | 96 | medium thermal0.98 | 2 | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.5→1.54 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.286 | 176 | - |
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Rwork | 0.253 | 3332 | - |
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obs | - | - | 99.77 % |
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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 | 6.1646 | -0.205 | 2.3069 | 1.8198 | 3.2914 | 7.9987 | -0.0311 | -0.0033 | 0.4053 | -0.2607 | -0.21 | -0.0732 | -0.0305 | -1.0184 | 0.2411 | -0.0936 | -0.0283 | -0.0427 | 0.0943 | 0.0302 | -0.0716 | -0.982 | 13.634 | -5.345 | 2 | 13.353 | 6.1177 | 0.7465 | 18.95 | 11.2828 | 19.058 | 0.1392 | -0.1111 | 0.0598 | 1.0422 | -1.1078 | 0.9712 | 2.0261 | -2.7608 | 0.9686 | 0.0091 | -0.3087 | 0.1102 | 0.4717 | -0.1344 | -0.1799 | -6.004 | 12.334 | 12.788 | 3 | 2.4666 | -0.3804 | 0.2085 | 0.9223 | 0.0461 | 3.2135 | -0.0106 | -0.0961 | -0.0877 | -0.0444 | 0.0412 | 0.0593 | 0.5554 | -0.4611 | -0.0305 | 0.0056 | -0.0707 | -0.0075 | -0.0205 | 0.0274 | -0.0948 | 3.824 | 4.222 | -2.078 | 4 | 0.3189 | 0.18 | 0.1152 | 0.2676 | 0.0948 | 1.5244 | -0.0157 | -0.0682 | -0.0384 | -0.0567 | -0.0159 | 0.0039 | 0.0342 | 0.0314 | 0.0317 | -0.0238 | 0.0208 | 0.008 | -0.0082 | 0.0136 | -0.0406 | 12.078 | 12.324 | -5.818 | 5 | 2.7853 | 0.142 | 2.1703 | 5.9891 | 2.2741 | 6.7085 | -0.1461 | -0.2009 | -0.0284 | 0.0144 | -0.0348 | 0.475 | -0.8961 | 0.1017 | 0.1809 | 0.0652 | -0.0388 | 0.019 | -0.08 | -0.0346 | -0.0827 | 10.807 | 25.249 | -6.856 | 6 | 5.7852 | 0.724 | 2.4964 | 4.3215 | -2.7777 | 9.1722 | -0.7362 | 0.7803 | 0.6918 | -0.2297 | -0.0728 | 0.3149 | -1.3906 | 1.1463 | 0.809 | 0.3103 | -0.1816 | -0.1934 | -0.06 | 0.1147 | -0.19 | 12.369 | 30.043 | -25.081 | 7 | 0.9808 | -0.1517 | 0.341 | 2.3656 | 0.4002 | 3.1744 | 0.0096 | 0.004 | 0.038 | -0.0885 | -0.0049 | -0.071 | -0.4194 | 0.5234 | -0.0047 | -0.0384 | -0.0624 | 0.0173 | 0.0082 | 0.0016 | -0.103 | 20.132 | 20.397 | -10.085 |
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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 | A1 - 12 | 2 | X-RAY DIFFRACTION | 2 | A13 - 50 | 3 | X-RAY DIFFRACTION | 3 | A51 - 162 | 4 | X-RAY DIFFRACTION | 4 | A165 - 168 | 5 | X-RAY DIFFRACTION | 4 | A169 - 732 | 6 | X-RAY DIFFRACTION | 4 | B165 - 166 | 7 | X-RAY DIFFRACTION | 4 | B168 - 731 | 8 | X-RAY DIFFRACTION | 5 | B1 - 12 | 9 | X-RAY DIFFRACTION | 6 | B13 - 50 | 10 | X-RAY DIFFRACTION | 7 | B51 - 162 | | | | | | | | | | |
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