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 | ADSC | Quantumデータ収集 | MOSFLM | | データ削減 | SCALA | | データスケーリング | MOLREP | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3DF6 chain A 解像度: 3.1→15 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.904 / SU B: 79.902 / SU ML: 0.574 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R Free: 0.522 / 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 | 0.29631 | 560 | 9.6 % | RANDOM |
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Rwork | 0.24504 | - | - | - |
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obs | 0.24976 | 5246 | 99.66 % | - |
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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 mean: 66.857 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.77 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -2.77 Å2 | 0 Å2 |
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3- | - | - | 5.54 Å2 |
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Refine analyze | Luzzati coordinate error free: 0.522 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3.1→15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1582 | 0 | 0 | 0 | 1582 |
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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_d0.009 | 0.022 | 1614 | X-RAY DIFFRACTION | r_angle_refined_deg1.065 | 1.964 | 2178 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.505 | 5 | 188 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.124 | 25.909 | 88 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.415 | 15 | 300 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.848 | 15 | 4 | X-RAY DIFFRACTION | r_chiral_restr0.071 | 0.2 | 240 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 1218 | X-RAY DIFFRACTION | r_nbd_refined0.203 | 0.2 | 671 | X-RAY DIFFRACTION | r_nbtor_refined0.308 | 0.2 | 1087 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.17 | 0.2 | 64 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.234 | 0.2 | 19 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.172 | 0.2 | 4 | X-RAY DIFFRACTION | r_mcbond_it0.146 | 1.5 | 964 | X-RAY DIFFRACTION | r_mcangle_it0.279 | 2 | 1536 | X-RAY DIFFRACTION | r_scbond_it0.564 | 3 | 725 | X-RAY DIFFRACTION | r_scangle_it0.935 | 4.5 | 642 | | | | | | | | | | | | | | | | | |
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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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380 | tight positional0.04 | 0.05 | 411 | loose positional0.55 | 5 | 380 | tight thermal0.05 | 0.5 | 411 | loose thermal0.59 | 10 | | | | |
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LS精密化 シェル | 解像度: 3.1→3.177 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.371 | 35 | - |
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Rwork | 0.318 | 361 | - |
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obs | - | 361 | 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 | 10.1243 | 0.9107 | -0.3715 | 15.3666 | -3.9595 | 13.6735 | -0.4213 | -1.0259 | -0.9393 | -0.6764 | -0.2411 | 0.1093 | 0.8793 | -1.8925 | 0.6623 | -0.0845 | -0.0174 | 0.0342 | 0.5064 | -0.4658 | 0.0476 | -18.0776 | -5.1102 | 10.2176 | 2 | 19.3238 | 0.362 | -0.0895 | 27.8138 | -10.9579 | 20.9051 | -0.8081 | 0.8848 | -0.0014 | -1.6115 | -0.7708 | -1.2179 | -1.0779 | 0.0292 | 1.5789 | 0.0571 | 0.0426 | -0.0216 | 0.0717 | -0.4364 | -0.0385 | -10.8976 | 1.3243 | 4.394 | 3 | 12.5939 | 10.4171 | 1.9022 | 14.3604 | -6.3126 | 11.1144 | -0.2996 | -0.555 | -2.8012 | -0.65 | -0.4804 | -1.7943 | 3.8787 | -0.8372 | 0.78 | 0.8767 | -0.2445 | 0.2571 | 0.5351 | 0.2176 | 1.0895 | -13.4412 | -16.9482 | 14.2259 | 4 | 3.2899 | -5.3871 | 7.6849 | 38.7024 | -6.8423 | 19.0542 | -0.7608 | -0.3384 | 1.1825 | 0.1876 | 0.0145 | -1.1298 | -3.3204 | -1.2382 | 0.7463 | 0.061 | 0.1682 | -0.333 | 0.2153 | -0.4909 | 0.1527 | -11.779 | 5.7447 | 8.7107 | 5 | 7.7465 | -2.1796 | 0.7215 | 10.6103 | -4.5406 | 27.9631 | 0.0847 | -1.9778 | -1.6737 | -0.494 | 0.4782 | 2.824 | 1.6241 | -3.5208 | -0.5629 | 0.1868 | 0.0364 | -0.0997 | 1.5724 | -0.7332 | 0.6996 | -30.0703 | 1.3592 | 17.8784 | 6 | 9.9514 | 3.757 | -4.3302 | 15.5182 | 0.4113 | 3.3474 | -0.6746 | -0.7793 | 0.2288 | 0.0166 | -0.3123 | 1.3442 | -1.0869 | -1.5444 | 0.9869 | 0.2195 | 0.3579 | -0.2263 | 1.0761 | -0.9279 | 0.1775 | -23.3829 | 8.4143 | 16.7615 | 7 | 9.2565 | -0.4764 | 1.8288 | 9.2663 | -3.9908 | 2.7035 | -0.8233 | -2.3596 | 0.5316 | 1.7465 | 0.6257 | 1.8005 | -1.0243 | -1.2944 | 0.1976 | 0.6812 | 0.6266 | 0.0221 | 1.6453 | -0.9581 | 0.7433 | -28.829 | 13.4777 | 26.2364 | 8 | 12.7801 | 2.3107 | 3.8784 | 18.0558 | -12.78 | 15.116 | -0.8117 | -0.6867 | -0.3702 | 0.9265 | 0.6624 | 0.592 | -1.1761 | -0.0903 | 0.1493 | 0.5984 | 0.4583 | -0.1181 | 1.1475 | -1.0465 | 0.1425 | -23.7438 | 10.6761 | 23.1742 |
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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 | AA2 - 58 | 2 - 58 | 2 | X-RAY DIFFRACTION | 2 | AA59 - 77 | 59 - 77 | 3 | X-RAY DIFFRACTION | 3 | AA78 - 88 | 78 - 88 | 4 | X-RAY DIFFRACTION | 4 | AA89 - 96 | 89 - 96 | 5 | X-RAY DIFFRACTION | 5 | BB2 - 22 | 2 - 22 | 6 | X-RAY DIFFRACTION | 6 | BB23 - 33 | 23 - 33 | 7 | X-RAY DIFFRACTION | 7 | BB34 - 83 | 34 - 83 | 8 | X-RAY DIFFRACTION | 8 | BB84 - 96 | 84 - 96 | | | | | | | | | | | | | | | | |
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