ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5 | 精密化 | SCALEPACK | | データスケーリング | CNS | | 精密化 | DENZO | | データ削減 | 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: MAD 解像度: 1.9→20 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.933 / SU B: 3.446 / SU ML: 0.104 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.182 / ESU R Free: 0.15 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.23347 | 5117 | 10 % | RANDOM |
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Rwork | 0.21696 | - | - | - |
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all | 0.21859 | - | - | - |
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obs | 0.21696 | 51065 | 97.67 % | - |
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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: 21.308 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.7 Å2 | 0 Å2 | 0.34 Å2 |
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2- | - | 0.91 Å2 | 0 Å2 |
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3- | - | - | 0.1 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4346 | 0 | 26 | 442 | 4814 |
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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_d0.007 | 0.022 | 4448 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.126 | 1.976 | 5972 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg2.511 | 3 | 529 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg13.372 | 15 | 848 | X-RAY DIFFRACTION | r_chiral_restr0.081 | 0.2 | 653 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 3336 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.247 | 0.3 | 2067 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.138 | 0.5 | 555 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.175 | 0.3 | 45 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.162 | 0.5 | 29 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it0.448 | 1.5 | 2649 | X-RAY DIFFRACTION | r_mcangle_it0.841 | 2 | 4284 | X-RAY DIFFRACTION | r_scbond_it1.56 | 3 | 1799 | X-RAY DIFFRACTION | r_scangle_it2.524 | 4.5 | 1688 | 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: 1.9→1.949 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.28 | 392 |
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Rwork | 0.241 | 3357 |
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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 | 1.9394 | -0.3398 | 0.5107 | 1.6535 | -0.3401 | 2.4842 | -0.0502 | -0.2406 | -0.1497 | -0.0525 | 0.0743 | 0.1228 | 0.0896 | -0.0655 | -0.0241 | 0.0583 | -0.0113 | -0.008 | 0.0159 | 0.0301 | 0.0605 | 5.0195 | 3.9082 | 8.6187 | 2 | 4.9518 | -2.7412 | -2.7648 | 5.2838 | 1.9803 | 3.729 | -0.0757 | -0.5975 | 0.2369 | 0.0189 | 0.2414 | -0.6143 | 0.0062 | 0.7426 | -0.1657 | 0.1215 | 0.1085 | 0.0112 | 0.4183 | 0.0758 | 0.1616 | 33.2126 | -5.2988 | 14.0545 | 3 | 2.8702 | -0.7786 | 0.4432 | 1.6285 | -0.7937 | 1.731 | -0.0762 | -0.0708 | -0.0663 | 0.0909 | 0.1574 | 0.0432 | -0.0954 | -0.1655 | -0.0812 | 0.077 | -0.0057 | 0.0049 | 0.0177 | -0.0046 | 0.0569 | 15.2562 | -9.4876 | 51.2756 | 4 | 2.1358 | -0.3096 | -0.0713 | 4.4312 | -2.2235 | 6.141 | 0.0412 | 0.1007 | -0.2069 | -0.304 | 0.1609 | 0.3304 | 0.1802 | -0.7048 | -0.2021 | 0.1009 | 0.0212 | -0.0101 | 0.2872 | 0.0598 | 0.1185 | -6.6178 | -1.4047 | 31.5969 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA2 - 166 | 2 - 166 | 2 | X-RAY DIFFRACTION | 2 | AA178 - 219 | 178 - 219 | 3 | X-RAY DIFFRACTION | 2 | AA226 - 259 | 226 - 259 | 4 | X-RAY DIFFRACTION | 2 | AA264 - 288 | 264 - 288 | 5 | X-RAY DIFFRACTION | 3 | BB302 - 467 | 2 - 167 | 6 | X-RAY DIFFRACTION | 4 | BB478 - 518 | 178 - 218 | 7 | X-RAY DIFFRACTION | 4 | BB527 - 589 | 227 - 289 | | | | | | | | | | | | | | |
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ソフトウェア | *PLUS バージョン: 5 / 分類: refinement |
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精密化 | *PLUS 最高解像度: 1.9 Å / 最低解像度: 30 Å / Rfactor Rfree: 0.233 / Rfactor Rwork: 0.216 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | r_bond_d0.007 | X-RAY DIFFRACTION | r_angle_d | X-RAY DIFFRACTION | r_angle_deg1.12 | X-RAY DIFFRACTION | r_improper_angle_d | X-RAY DIFFRACTION | r_improper_angle_deg2.51 | | | | | |
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LS精密化 シェル | *PLUS 最高解像度: 1.9 Å / 最低解像度: 1.93 Å |
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