ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | REFMAC | | 精密化 | | PDB_EXTRACT | 1.501 | データ抽出 | | Adxv | | data processing | SHARP | | 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: 1.75→50 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.942 / SU B: 5.985 / SU ML: 0.088 / SU R Cruickshank DPI: 0.12 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.116 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.238 | 1149 | 5.2 % | RANDOM |
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Rwork | 0.208 | - | - | - |
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all | 0.209 | 22274 | - | - |
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obs | 0.209 | 22274 | 96.44 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 38.337 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.41 Å2 | -0.71 Å2 | 0 Å2 |
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2- | - | -1.41 Å2 | 0 Å2 |
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3- | - | - | 2.12 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.75→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1365 | 0 | 26 | 149 | 1540 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Weight |
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X-RAY DIFFRACTION | r_bond_refined_d0.013 | 1416 | 0.022 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 1265 | 0.02 | X-RAY DIFFRACTION | r_angle_refined_deg1.485 | 1914 | 1.94 | X-RAY DIFFRACTION | r_angle_other_deg0.797 | 2936 | 3 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.789 | 177 | 5 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg28.233 | 65 | 23.692 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.006 | 240 | 15 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.051 | 13 | 15 | X-RAY DIFFRACTION | r_chiral_restr0.101 | 202 | 0.2 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 1598 | 0.02 | X-RAY DIFFRACTION | r_gen_planes_other0 | 283 | 0.02 | X-RAY DIFFRACTION | r_nbd_refined0.241 | 349 | 0.3 | X-RAY DIFFRACTION | r_nbd_other0.218 | 1373 | 0.3 | X-RAY DIFFRACTION | r_nbtor_other0.091 | 789 | 0.5 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.188 | 169 | 0.5 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0.056 | 2 | 0.5 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.121 | 10 | 0.3 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.272 | 32 | 0.3 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.303 | 17 | 0.5 | X-RAY DIFFRACTION | r_symmetry_hbond_other0.179 | 1 | 0.5 | X-RAY DIFFRACTION | r_mcbond_it0.787 | 1036 | 1.5 | X-RAY DIFFRACTION | r_mcbond_other0.179 | 371 | 1.5 | X-RAY DIFFRACTION | r_mcangle_it1.013 | 1399 | 2 | X-RAY DIFFRACTION | r_scbond_it1.941 | 596 | 3 | X-RAY DIFFRACTION | r_scangle_it2.694 | 515 | 4.5 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.75→1.796 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.297 | 86 |
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Rwork | 0.239 | 1393 |
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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 | 7.5373 | -0.6208 | 0.0562 | 3.7753 | -1.351 | 3.2705 | -0.1758 | 0.506 | 1.9134 | 0.3467 | 0.254 | 0.3842 | -0.8713 | -0.4398 | -0.0782 | 0.0483 | 0.0236 | -0.0537 | -0.0362 | 0.2531 | 0.2761 | -23.173 | 38.006 | 5.158 | 2 | 8.2975 | 2.7917 | -1.2135 | 3.3408 | -0.8611 | 2.2666 | -0.0747 | -0.3508 | 0.3992 | 0.3886 | -0.0472 | -0.026 | -0.1913 | 0.2076 | 0.1219 | -0.1181 | -0.0213 | -0.0673 | -0.195 | 0.0774 | -0.242 | -10.898 | 25.306 | 14.001 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | 9 - 97 | 9 - 97 | 2 | 2 | 98 - 186 | 98 - 186 |
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