ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | CBASS | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | REFMAC | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 開始モデル: pdb entry 3DIL 解像度: 2.71→20 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.916 / SU B: 24.836 / SU ML: 0.233 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: tls / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 2.039 / ESU R Free: 0.327 / 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 | 0.23671 | 822 | 5 % | RANDOM |
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Rwork | 0.18872 | - | - | - |
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all | 0.19099 | 16107 | - | - |
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obs | 0.19099 | 15510 | 96.29 % | - |
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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: 35.039 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.2 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.91 Å2 | 0 Å2 |
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3- | - | - | 1.71 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.233 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.71→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 3756 | 21 | 37 | 3814 |
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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_d0.006 | 0.021 | 4213 | X-RAY DIFFRACTION | r_angle_refined_deg1.239 | 2.999 | 6572 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg8.221 | 15 | 4 | X-RAY DIFFRACTION | r_chiral_restr0.051 | 0.2 | 870 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 1838 | X-RAY DIFFRACTION | r_nbd_refined0.155 | 0.2 | 1455 | X-RAY DIFFRACTION | r_nbtor_refined0.265 | 0.2 | 2586 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.134 | 0.2 | 137 | X-RAY DIFFRACTION | r_metal_ion_refined0.147 | 0.2 | 4 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.126 | 0.2 | 33 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.171 | 0.2 | 8 | X-RAY DIFFRACTION | r_mcbond_it0.123 | 1.5 | 5 | X-RAY DIFFRACTION | r_mcangle_it0.312 | 2 | 7 | X-RAY DIFFRACTION | r_scbond_it0.666 | 3 | 4450 | X-RAY DIFFRACTION | r_scangle_it1.045 | 4.5 | 6565 | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.71→2.776 Å / Rfactor Rfree error: 0.327 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.545 | 69 | - |
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Rwork | 0.414 | 1057 | - |
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obs | - | 1126 | 93.44 % |
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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 | 1.8067 | 1.433 | 1.4091 | 4.921 | -0.6811 | 5.0485 | 0.1233 | 0.2358 | -0.1968 | -0.4825 | -0.0571 | -0.206 | 0.7162 | -0.0995 | -0.0662 | 0.0977 | 0.0634 | 0.0204 | -0.0557 | -0.0029 | 0.0023 | 29.276 | -1.922 | 18.527 | 2 | 1.3625 | 0.3523 | 0.7993 | 0.3026 | 0.6135 | 1.7578 | -0.4022 | -0.044 | 0.6841 | -0.0269 | -0.0175 | 0.0235 | -0.6996 | -0.4138 | 0.4197 | 0.2406 | 0.1548 | -0.0324 | 0.016 | -0.0087 | 0.2227 | 6.777 | 47.137 | 21.337 | 3 | 3.0855 | -1.7065 | 1.1435 | 1.3328 | -0.8346 | 0.6995 | 0.0802 | 0.1332 | -0.1514 | 0.0269 | -0.0289 | 0.2007 | -0.081 | 0.0726 | -0.0513 | -0.0148 | 0.059 | -0.0008 | -0.0015 | -0.0108 | 0.0223 | 8.407 | 27.171 | 10.831 | 4 | 4.7922 | -2.2392 | 0.8916 | 2.7999 | -0.0686 | 1.6373 | 0.1151 | 0.4844 | 0.3956 | -0.0912 | -0.2431 | -0.3034 | -0.2298 | 0.0102 | 0.1279 | -0.0249 | 0.045 | 0.0172 | -0.0611 | 0.057 | -0.0212 | 29.656 | 33.762 | 14.846 | 5 | 8.6659 | 1.9908 | -2.429 | 2.1708 | 1.0429 | 2.5875 | -0.3029 | -0.1971 | -1.0854 | 0.2895 | -0.1811 | -0.5431 | 0.4803 | 0.3467 | 0.484 | 0.0464 | 0.0892 | 0.0091 | 0.0202 | 0.1362 | 0.2196 | 50.211 | 8.621 | 15.063 |
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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 | AA1 - 11 | 1 - 11 | 2 | X-RAY DIFFRACTION | 1 | AA163 - 174 | 163 - 174 | 3 | X-RAY DIFFRACTION | 2 | AA12 - 79 | 12 - 79 | 4 | X-RAY DIFFRACTION | 3 | AA80 - 113 | 80 - 113 | 5 | X-RAY DIFFRACTION | 4 | AA114 - 140 | 114 - 140 | 6 | X-RAY DIFFRACTION | 5 | AA141 - 162 | 141 - 162 | | | | | | | | | | | | |
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