ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | Maxデータ収集 | SHARP | | 位相決定 | REFMAC | 5.5.0051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: 単波長異常分散 / 解像度: 1.55→30 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.954 / SU B: 2.276 / SU ML: 0.038 / TLS residual ADP flag: LIKELY RESIDUAL Isotropic thermal model: Atomic Temperature Factors Refined Individually 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.068 / ESU R Free: 0.074 / 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 | 0.17739 | 2628 | 5.1 % | RANDOM |
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Rwork | 0.13814 | - | - | - |
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all | 0.1401 | 48985 | - | - |
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obs | 0.1401 | 48985 | 99.56 % | - |
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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: 11.614 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.43 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.3 Å2 | 0 Å2 |
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3- | - | - | -0.13 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.55→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2479 | 0 | 2 | 472 | 2953 |
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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_d0.01 | 0.021 | 2985 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 2043 | X-RAY DIFFRACTION | r_angle_refined_deg1.32 | 1.949 | 4101 | X-RAY DIFFRACTION | r_angle_other_deg0.801 | 3 | 4938 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg3.971 | 5 | 388 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg29.711 | 22.785 | 158 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg10.146 | 15.03 | 505 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.763 | 15 | 34 | X-RAY DIFFRACTION | r_chiral_restr0.091 | 0.2 | 424 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 3557 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 696 | X-RAY DIFFRACTION | r_mcbond_it1.24 | 1.5 | 1796 | X-RAY DIFFRACTION | r_mcbond_other0.365 | 1.5 | 709 | X-RAY DIFFRACTION | r_mcangle_it2.146 | 2 | 2942 | X-RAY DIFFRACTION | r_scbond_it2.895 | 3 | 1189 | X-RAY DIFFRACTION | r_scangle_it4.436 | 4.5 | 1159 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.549→1.589 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.205 | 201 | - |
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Rwork | 0.162 | 3532 | - |
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obs | - | 3532 | 98.86 % |
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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 | 0.4954 | -0.2433 | 0.49 | 3.3447 | 0.4442 | 0.8023 | 0.0242 | 0.1469 | 0.054 | -0.407 | -0.0365 | 0.1006 | 0.0067 | -0.0121 | 0.0123 | 0.2005 | -0.021 | -0.0384 | 0.2221 | 0.0468 | 0.1549 | 11.4412 | 19.0076 | -7.3348 | 2 | 3.384 | -2.2954 | 0.9239 | 5.1439 | -0.2617 | 3.3885 | 0.1928 | 0.5549 | 0.3136 | -0.2192 | -0.2381 | -0.2595 | -0.0206 | 0.2148 | 0.0452 | 0.0491 | 0.0073 | 0.0181 | 0.1268 | 0.0829 | 0.089 | 29.2196 | 29.349 | 4.3315 | 3 | 1.088 | 0.2464 | 0.0338 | 0.8138 | 0.0623 | 1.0105 | 0.018 | -0.1099 | 0.1431 | 0.103 | -0.0231 | -0.0042 | -0.0287 | -0.0261 | 0.0052 | 0.0151 | -0.003 | -0.0011 | 0.0209 | -0.0207 | 0.0245 | 23.1955 | 21.0648 | 21.7646 | 4 | 0.5808 | 0.0821 | 0.2097 | 1.0036 | 0.9935 | 1.7264 | 0.0079 | 0.0077 | -0.0084 | -0.0288 | 0.0284 | -0.0344 | 0.1221 | 0.059 | -0.0363 | 0.0323 | 0.0048 | 0.0035 | 0.01 | -0.0038 | 0.0184 | 19.7788 | 8.7165 | 9.6667 | 5 | 1.4129 | 0.2467 | 0.5119 | 1.61 | -0.1825 | 1.0453 | -0.053 | 0.1541 | -0.0048 | -0.2098 | 0.0797 | -0.1838 | 0.0304 | 0.1317 | -0.0267 | 0.0689 | -0.0076 | 0.0274 | 0.0569 | -0.0296 | 0.0565 | 30.7109 | 7.7331 | 6.2007 | 6 | 1.1153 | -0.266 | 0.1122 | 0.9049 | -0.0876 | 1.1913 | -0.0012 | -0.0366 | -0.0109 | -0.0305 | -0.0072 | 0.116 | 0.1083 | -0.1638 | 0.0084 | 0.0118 | -0.0167 | -0.0005 | 0.0312 | -0.0082 | 0.0275 | 10.9221 | 11.058 | 11.9094 |
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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 | A5 - 23 | 2 | X-RAY DIFFRACTION | 2 | A36 - 49 | 3 | X-RAY DIFFRACTION | 3 | A50 - 183 | 4 | X-RAY DIFFRACTION | 4 | A184 - 212 | 5 | X-RAY DIFFRACTION | 5 | A213 - 246 | 6 | X-RAY DIFFRACTION | 6 | A247 - 320 | | | | | | |
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