ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | HKL-3000 | | 位相決定 | SHELXD | | 位相決定 | SHELXE | | モデル構築 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | RESOLVE | | モデル構築 | Coot | | モデル構築 | ARP/wARP | | モデル構築 | REFMAC | 5.5.0102精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 直接法 | | 位相決定 | RESOLVE | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.9→50 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.958 / SU B: 3.355 / SU ML: 0.046 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.078 / ESU R Free: 0.079 / 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 | 0.17098 | 2984 | 5.1 % | RANDOM |
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Rwork | 0.14821 | - | - | - |
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all | 0.14935 | 58917 | - | - |
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obs | 0.14935 | 58917 | 99.88 % | - |
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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: 19.146 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.24 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.24 Å2 | 0 Å2 |
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3- | - | - | 0.48 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2569 | 0 | 36 | 402 | 3007 |
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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 | 2861 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.224 | 1.97 | 3895 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.532 | 5 | 368 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.368 | 25.532 | 141 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.467 | 15 | 509 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.959 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.093 | 0.2 | 417 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.021 | 2223 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | 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_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | 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_it0.59 | 1.5 | 1753 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.097 | 2 | 2841 | X-RAY DIFFRACTION | r_scbond_it2.145 | 3 | 1108 | X-RAY DIFFRACTION | r_scangle_it3.595 | 4.5 | 1054 | 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: 1.901→1.95 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.233 | 205 | - |
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Rwork | 0.193 | 4057 | - |
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obs | - | 4262 | 99.95 % |
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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 | 0.6629 | 0.2941 | 0.2751 | 1.4534 | 0.481 | 0.6739 | 0.0083 | 0.0938 | -0.0235 | -0.1914 | -0.0105 | 0.0256 | -0.0036 | 0.0441 | 0.0022 | 0.1262 | 0.0064 | -0.0345 | 0.0165 | -0.002 | 0.0189 | 23.8566 | 28.0802 | 77.9065 | 2 | 1.1644 | -0.1811 | 0.1727 | 1.0557 | -0.3606 | 1.0813 | -0.0228 | -0.0514 | -0.0261 | -0.0601 | 0.0925 | 0.1807 | 0.0212 | -0.1864 | -0.0697 | 0.0287 | -0.0045 | -0.0281 | 0.0408 | 0.0215 | 0.0469 | 15.627 | 31.115 | 95.4539 | 3 | 0.8166 | -0.1549 | 0.0235 | 1.36 | 0.0677 | 0.7225 | -0.0076 | 0.0634 | 0.0598 | -0.2588 | 0.0477 | 0.2108 | -0.1339 | -0.1201 | -0.0401 | 0.1354 | 0.0049 | -0.0849 | 0.0425 | 0.0367 | 0.0917 | 12.3143 | 40.4323 | 77.1259 |
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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 | A0 - 90 | 2 | X-RAY DIFFRACTION | 2 | A91 - 200 | 3 | X-RAY DIFFRACTION | 3 | A201 - 326 | | | |
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