ソフトウェア | 名称 | バージョン | 分類 | NB |
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PHASER | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | PROTEUM PLUS | PLUSデータ収集 | | SAINT | | データ削減 | | PROTEUM PLUS | PLUS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 / 解像度: 1.85→75 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.939 / WRfactor Rfree: 0.2026 / WRfactor Rwork: 0.1683 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8578 / SU B: 5.618 / SU ML: 0.086 / SU R Cruickshank DPI: 0.1321 / SU Rfree: 0.1259 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.132 / ESU R Free: 0.126 / 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 | 0.2163 | 2997 | 5 % | RANDOM |
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Rwork | 0.1785 | - | - | - |
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all | 0.1804 | 59424 | - | - |
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obs | 0.1804 | 59424 | 99.8 % | - |
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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 max: 60.03 Å2 / Biso mean: 21.259 Å2 / Biso min: 5.28 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.72 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.15 Å2 | 0 Å2 |
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3- | - | - | -0.43 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.85→75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4590 | 0 | 124 | 645 | 5359 |
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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_d0.017 | 0.019 | 4822 | X-RAY DIFFRACTION | r_angle_refined_deg1.853 | 2 | 6474 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.25 | 5 | 594 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg40.322 | 25.266 | 207 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.837 | 15 | 861 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.027 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.131 | 0.2 | 719 | X-RAY DIFFRACTION | r_gen_planes_refined0.01 | 0.02 | 3528 | | | | | | | | |
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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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1121 | MEDIUM POSITIONAL0.25 | 0.5 | 1167 | TIGHT THERMAL0.83 | 0.5 | 1121 | MEDIUM THERMAL1.37 | 2 | | | |
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LS精密化 シェル | 解像度: 1.85→1.898 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.286 | 199 | - |
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Rwork | 0.233 | 4162 | - |
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all | - | 4361 | - |
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obs | - | - | 100 % |
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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 | 0.6083 | -0.1421 | -0.0416 | 0.5726 | 0.1167 | 0.5074 | 0.0164 | 0.0002 | -0.0701 | 0.0176 | -0.0133 | 0.0318 | 0.028 | -0.0779 | -0.003 | 0.1069 | -0.0251 | -0.0198 | 0.0162 | 0.0023 | 0.0898 | 15.723 | 23.822 | 17.871 | 2 | 0.4179 | 0.0067 | 0.0795 | 0.2895 | 0.1454 | 0.5382 | -0.0043 | -0.054 | -0.0394 | 0.0225 | 0.0179 | 0.0014 | 0.0273 | -0.0696 | -0.0136 | 0.089 | -0.0169 | -0.0015 | 0.0253 | 0.023 | 0.0786 | 17.897 | 30.326 | 32.72 | 3 | 0.4627 | -0.128 | 0.204 | 0.0878 | 0.0306 | 0.5834 | 0.0393 | 0.0088 | -0.1007 | 0.0043 | 0.0206 | 0.0177 | 0.0451 | 0.018 | -0.0599 | 0.1117 | -0.0102 | -0.0329 | 0.0142 | 0.0001 | 0.1042 | 30.396 | 20.78 | 20.022 | 4 | 0.9597 | -1.7826 | -0.0898 | 5.1726 | -1.2101 | 2.3843 | 0.0934 | 0.1645 | -0.0175 | -0.0839 | -0.0829 | -0.0794 | 0.0305 | 0.1612 | -0.0104 | 0.1076 | 0.014 | -0.033 | 0.1558 | -0.0315 | 0.0666 | 31.119 | 22.685 | 1.516 | 5 | 0.3993 | -0.0888 | 0.1598 | 0.5174 | -0.0889 | 0.4527 | 0.0057 | -0.0389 | 0.0721 | -0.0563 | -0.0173 | 0.0479 | -0.0253 | -0.0691 | 0.0116 | 0.0993 | 0.0238 | 0.0113 | 0.0165 | -0.0039 | 0.1138 | 14.034 | 60.656 | 31.422 | 6 | 0.4158 | -0.0663 | -0.0485 | 0.3242 | 0.0727 | 0.5018 | -0.0311 | 0.0504 | 0.0505 | -0.0341 | 0.0239 | 0.0105 | -0.0122 | -0.0468 | 0.0073 | 0.0997 | 0.0034 | -0.0032 | 0.0153 | 0.0111 | 0.0876 | 19.896 | 54.175 | 17.595 | 7 | 0.5735 | 0.1087 | -0.1182 | 0.0797 | 0.0632 | 0.2792 | 0.014 | -0.0186 | 0.0936 | -0.0118 | -0.0024 | -0.0016 | -0.039 | -0.0239 | -0.0116 | 0.1143 | 0.0089 | 0.0211 | 0.0074 | -0.0058 | 0.1218 | 28.747 | 63.678 | 33.123 | 8 | 1.6314 | 3.0774 | -1.0828 | 9.0668 | -1.7701 | 0.7612 | 0.196 | -0.279 | -0.0151 | 0.2221 | -0.2409 | -0.0587 | -0.1545 | 0.1801 | 0.0449 | 0.1387 | -0.0027 | 0.0152 | 0.1235 | -0.0359 | 0.0862 | 24.68 | 61.662 | 51.17 |
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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 - 57 | 2 | X-RAY DIFFRACTION | 2 | A58 - 167 | 3 | X-RAY DIFFRACTION | 3 | A168 - 277 | 4 | X-RAY DIFFRACTION | 4 | A278 - 293 | 5 | X-RAY DIFFRACTION | 5 | B1 - 57 | 6 | X-RAY DIFFRACTION | 6 | B58 - 167 | 7 | X-RAY DIFFRACTION | 7 | B168 - 277 | 8 | X-RAY DIFFRACTION | 8 | B278 - 293 | | | | | | | | |
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