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 | SOLVE | | 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: 多波長異常分散 / 解像度: 1.8→50 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.947 / SU B: 5.255 / SU ML: 0.085 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.14 / ESU R Free: 0.124 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.20241 | 2126 | 5.1 % | RANDOM |
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Rwork | 0.17192 | - | - | - |
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obs | 0.1735 | 39950 | 97.69 % | - |
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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: 19.082 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.5 Å2 | -0 Å2 | 0.13 Å2 |
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2- | - | -0.45 Å2 | 0 Å2 |
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3- | - | - | -0.04 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3810 | 0 | 2 | 481 | 4293 |
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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_d0.009 | 0.022 | 3997 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.199 | 1.975 | 5442 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.117 | 5 | 510 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg24.964 | 21.027 | 185 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.794 | 15 | 624 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.235 | 15 | 57 | X-RAY DIFFRACTION | r_chiral_restr0.085 | 0.2 | 582 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 3165 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.201 | 0.2 | 2066 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.303 | 0.2 | 2768 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.131 | 0.2 | 473 | 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_refined0.174 | 0.2 | 110 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.128 | 0.2 | 47 | 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_it3.385 | 8 | 2570 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it3.917 | 12 | 4050 | X-RAY DIFFRACTION | r_scbond_it4.784 | 8 | 1553 | X-RAY DIFFRACTION | r_scangle_it6.819 | 12 | 1392 | 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: B / Ens-ID: 1 / 数: 1916 / Refine-ID: X-RAY DIFFRACTION タイプ | Rms dev position (Å) | Weight position |
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medium positional0.25 | 0.5 | medium thermal0.49 | 2 | | |
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LS精密化 シェル | 解像度: 1.8→1.845 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.355 | 134 | - |
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Rwork | 0.271 | 2619 | - |
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obs | - | - | 88.27 % |
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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 | 3.0408 | -2.8248 | -1.7959 | 6.1734 | 1.0604 | 4.6386 | -0.1506 | -0.3566 | -0.0344 | 0.9752 | 0.3979 | 0.0292 | 0.1151 | 0.3626 | -0.2473 | 0.0528 | 0.0912 | -0.0098 | 0.0021 | -0.0265 | -0.0833 | 23.235 | 52.7875 | 46.6399 | 2 | 1.5257 | -0.8394 | -0.2794 | 3.7062 | 2.8583 | 3.0111 | 0.0477 | -0.0377 | 0.2065 | -0.0884 | 0.1133 | -0.2424 | -0.0647 | 0.2099 | -0.161 | 0.0048 | 0.016 | 0.0551 | -0.054 | 0.0023 | -0.039 | 20.6579 | 62.4751 | 39.0561 | 3 | 0.3158 | 0.2381 | 0.2627 | 0.3424 | 0.1626 | 0.6384 | -0.0311 | -0.0133 | -0.059 | 0.1439 | -0.0194 | 0.0878 | -0.009 | -0.0278 | 0.0505 | 0.0067 | 0.0166 | 0.0365 | -0.0347 | 0.0125 | -0.0125 | 11.6802 | 51.1031 | 36.5084 | 4 | 2.2166 | 0.8172 | 0.8121 | 1.7218 | -0.7178 | 1.1542 | 0.0524 | -0.1362 | 0.0877 | 0.0959 | -0.052 | -0.0549 | 0.031 | 0.063 | -0.0004 | -0.0503 | 0.017 | -0.0036 | 0.0087 | -0.0355 | -0.012 | 25.1264 | 45.9147 | 25.2374 | 5 | 4.7673 | -4.2532 | -1.3611 | 8.8596 | 1.8159 | 2.8499 | -0.092 | -0.1449 | -0.211 | 0.172 | 0.2243 | 0.5998 | -0.038 | -0.1189 | -0.1324 | -0.1249 | 0.0069 | 0.0209 | -0.0308 | 0.0679 | -0.0046 | 1.1134 | 48.4575 | 33.961 | 6 | 0.5206 | -0.1481 | 0.347 | 1.4209 | -0.254 | 1.821 | -0.0907 | 0.0318 | 0.101 | 0.0233 | 0.0232 | 0.0869 | -0.4195 | -0.0004 | 0.0675 | 0.0267 | 0.0022 | 0.0082 | -0.0688 | -0.0024 | -0.0265 | 7.7501 | 63.486 | 27.4313 | 7 | 6.7726 | 3.6031 | 3.4554 | 13.2904 | 1.9661 | 2.3442 | -0.4278 | 0.77 | 0.1856 | -1.6515 | 0.624 | -0.4376 | -0.2787 | 0.5057 | -0.1963 | 0.1266 | -0.1038 | 0.0686 | 0.0589 | -0.0207 | -0.0608 | 3.2949 | 35.7744 | 48.103 | 8 | 1.5154 | 1.1194 | 0.578 | 5.0034 | 3.4066 | 3.2785 | 0.0672 | 0.0048 | -0.2295 | 0.175 | 0.1409 | -0.3197 | 0.1149 | 0.217 | -0.2081 | -0.0099 | -0.007 | -0.0493 | -0.0478 | -0.0006 | -0.0408 | 0.5897 | 25.9396 | 55.8113 | 9 | 0.3966 | -0.3021 | -0.2968 | 0.2366 | 0.1638 | 0.8186 | 0.0014 | 0.0229 | 0.0644 | -0.0992 | -0.041 | 0.087 | 0.0212 | -0.0273 | 0.0396 | -0.0069 | -0.0076 | -0.0338 | -0.0359 | 0.0154 | -0.0117 | -8.4506 | 37.2787 | 58.2169 | 10 | 2.0203 | -1.1826 | -0.6962 | 1.4894 | -0.5204 | 1.3202 | 0.0163 | 0.135 | -0.0533 | -0.0713 | -0.0251 | -0.0452 | 0.0377 | 0.0832 | 0.0088 | -0.0563 | -0.0129 | 0.0037 | -0.0067 | -0.0312 | -0.0177 | 4.8863 | 42.5448 | 69.4557 | 11 | 3.8697 | 3.9716 | 1.956 | 10.2021 | 1.7878 | 4.4465 | -0.1428 | 0.1575 | 0.227 | -0.2801 | 0.3079 | 0.8016 | -0.002 | -0.1303 | -0.1652 | -0.1513 | 0.0022 | -0.0239 | -0.0163 | 0.0696 | 0.0189 | -19.0554 | 39.8993 | 60.6807 | 12 | 0.6216 | -0.0069 | -0.332 | 1.6682 | -0.3381 | 1.6669 | -0.068 | -0.0159 | -0.1163 | 0.0163 | 0.0254 | 0.1032 | 0.3773 | -0.0146 | 0.0425 | 0.0214 | -0.0074 | -0.0018 | -0.0676 | -0.0057 | -0.0268 | -12.5199 | 24.8977 | 67.3084 |
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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 | A2 - 14 | 2 | X-RAY DIFFRACTION | 2 | A15 - 51 | 3 | X-RAY DIFFRACTION | 3 | A52 - 142 | 4 | X-RAY DIFFRACTION | 4 | A143 - 174 | 5 | X-RAY DIFFRACTION | 5 | A175 - 189 | 6 | X-RAY DIFFRACTION | 6 | A190 - 247 | 7 | X-RAY DIFFRACTION | 7 | B2 - 14 | 8 | X-RAY DIFFRACTION | 8 | B15 - 51 | 9 | X-RAY DIFFRACTION | 9 | B52 - 142 | 10 | X-RAY DIFFRACTION | 10 | B143 - 174 | 11 | X-RAY DIFFRACTION | 11 | B175 - 189 | 12 | X-RAY DIFFRACTION | 12 | B190 - 247 | | | | | | | | | | | | |
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