ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | MAR345 | | データ収集 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.2→44 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.909 / SU B: 12.538 / SU ML: 0.16 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.269 / ESU R Free: 0.218 / 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 | 0.25932 | 1253 | 5.1 % | RANDOM |
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Rwork | 0.21254 | - | - | - |
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obs | 0.21487 | 24548 | 99.91 % | - |
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all | - | 24548 | - | - |
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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: 18.166 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.11 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.27 Å2 | 0 Å2 |
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3- | - | - | 0.16 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→44 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3128 | 0 | 42 | 94 | 3264 |
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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 | 0.022 | 3251 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.428 | 1.965 | 4406 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.301 | 5 | 403 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg29.342 | 22.603 | 146 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.996 | 15 | 501 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.411 | 15 | 28 | X-RAY DIFFRACTION | r_chiral_restr0.097 | 0.2 | 451 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2518 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.201 | 0.2 | 1309 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.312 | 0.2 | 2131 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.149 | 0.2 | 166 | 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_refined0.157 | 0.2 | 43 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.173 | 0.2 | 7 | 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_it0.715 | 1.5 | 2043 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.158 | 2 | 3198 | X-RAY DIFFRACTION | r_scbond_it1.804 | 3 | 1370 | X-RAY DIFFRACTION | r_scangle_it2.721 | 4.5 | 1208 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.2→2.258 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.312 | 85 | - |
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Rwork | 0.282 | 1668 | - |
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obs | - | - | 99.55 % |
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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 | 1.9644 | 0.4553 | -0.7644 | 2.7484 | 0.8479 | 1.7865 | 0.0845 | 0.0773 | 0.1256 | 0.1305 | 0.1625 | -0.2219 | 0.1933 | 0.0886 | -0.247 | -0.3528 | 0.013 | -0.0611 | -0.0517 | -0.0422 | -0.2037 | 5.415 | 48.222 | 53.615 | 2 | 2.2715 | -1.2206 | 0.6861 | 3.276 | -2.0169 | 9.1789 | 0.1442 | -0.1907 | 0.021 | 0.0853 | 0.2815 | 0.0351 | 1.4311 | -0.7114 | -0.4257 | -0.0538 | -0.1583 | -0.0504 | -0.1079 | 0.0245 | -0.3073 | -4.266 | 23.605 | 34.679 | 3 | 5.2003 | -0.4707 | 3.1508 | 4.1911 | -2.0886 | 7.4606 | 0.0159 | -0.1783 | 0.2076 | 0.2939 | 0.2164 | 0.236 | -0.348 | -0.6131 | -0.2323 | -0.3151 | 0.0193 | 0.0705 | -0.0328 | 0.0618 | -0.2072 | -8.74 | 40.977 | 17.458 |
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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 | A33 - 51 | 2 | X-RAY DIFFRACTION | 1 | A52 - 64 | 3 | X-RAY DIFFRACTION | 1 | A65 - 76 | 4 | X-RAY DIFFRACTION | 1 | A77 - 92 | 5 | X-RAY DIFFRACTION | 1 | A93 - 97 | 6 | X-RAY DIFFRACTION | 1 | A98 - 107 | 7 | X-RAY DIFFRACTION | 1 | A108 - 112 | 8 | X-RAY DIFFRACTION | 1 | A113 - 121 | 9 | X-RAY DIFFRACTION | 1 | A122 - 130 | 10 | X-RAY DIFFRACTION | 1 | A131 - 142 | 11 | X-RAY DIFFRACTION | 1 | A343 - 349 | 12 | X-RAY DIFFRACTION | 1 | A350 - 355 | 13 | X-RAY DIFFRACTION | 1 | A356 - 362 | 14 | X-RAY DIFFRACTION | 1 | A363 - 369 | 15 | X-RAY DIFFRACTION | 1 | A370 - 380 | 16 | X-RAY DIFFRACTION | 1 | A381 - 392 | 17 | X-RAY DIFFRACTION | 1 | A393 - 402 | 18 | X-RAY DIFFRACTION | 1 | A403 - 411 | 19 | X-RAY DIFFRACTION | 1 | A412 - 421 | 20 | X-RAY DIFFRACTION | 1 | A422 - 433 | 21 | X-RAY DIFFRACTION | 1 | A434 - 441 | 22 | X-RAY DIFFRACTION | 2 | A143 - 149 | 23 | X-RAY DIFFRACTION | 2 | A150 - 162 | 24 | X-RAY DIFFRACTION | 2 | A163 - 166 | 25 | X-RAY DIFFRACTION | 2 | A230 - 239 | 26 | X-RAY DIFFRACTION | 2 | A240 - 243 | 27 | X-RAY DIFFRACTION | 2 | A244 - 253 | 28 | X-RAY DIFFRACTION | 2 | A254 - 263 | 29 | X-RAY DIFFRACTION | 2 | A264 - 271 | 30 | X-RAY DIFFRACTION | 2 | A272 - 283 | 31 | X-RAY DIFFRACTION | 2 | A284 - 289 | 32 | X-RAY DIFFRACTION | 2 | A290 - 297 | 33 | X-RAY DIFFRACTION | 2 | A306 - 313 | 34 | X-RAY DIFFRACTION | 2 | A314 - 320 | 35 | X-RAY DIFFRACTION | 2 | A321 - 328 | 36 | X-RAY DIFFRACTION | 2 | A329 - 337 | 37 | X-RAY DIFFRACTION | 3 | A167 - 173 | 38 | X-RAY DIFFRACTION | 3 | A174 - 176 | 39 | X-RAY DIFFRACTION | 3 | A177 - 189 | 40 | X-RAY DIFFRACTION | 3 | A190 - 194 | 41 | X-RAY DIFFRACTION | 3 | A195 - 200 | 42 | X-RAY DIFFRACTION | 3 | A201 - 206 | 43 | X-RAY DIFFRACTION | 3 | A207 - 213 | 44 | X-RAY DIFFRACTION | 3 | A214 - 223 | 45 | X-RAY DIFFRACTION | 3 | A224 - 229 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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