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 | 3.005 | データ抽出 | | MAR345 | CCDデータ収集 | | 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 3CH7 解像度: 1.7→40 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.961 / SU B: 3.339 / SU ML: 0.057 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.094 / ESU R Free: 0.087 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.185 | 1693 | 5 % | RANDOM |
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Rwork | 0.169 | - | - | - |
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obs | 0.17 | 33570 | 95.78 % | - |
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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: 17.359 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.14 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.84 Å2 | 0 Å2 |
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3- | - | - | -0.7 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1991 | 0 | 5 | 202 | 2198 |
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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_d0.012 | 0.022 | 2136 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1457 | X-RAY DIFFRACTION | r_angle_refined_deg1.3 | 1.986 | 2923 | X-RAY DIFFRACTION | r_angle_other_deg0.896 | 3 | 3598 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.08 | 5 | 293 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.85 | 24.302 | 86 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.148 | 15 | 382 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.915 | 15 | 15 | X-RAY DIFFRACTION | r_chiral_restr0.072 | 0.2 | 346 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.021 | 2394 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 402 | X-RAY DIFFRACTION | r_mcbond_it0.615 | 1.5 | 1366 | X-RAY DIFFRACTION | r_mcbond_other0.163 | 1.5 | 545 | X-RAY DIFFRACTION | r_mcangle_it1.095 | 2 | 2227 | X-RAY DIFFRACTION | r_scbond_it1.74 | 3 | 770 | X-RAY DIFFRACTION | r_scangle_it2.765 | 4.5 | 682 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.7→1.744 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.376 | 90 | - |
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Rwork | 0.276 | 1709 | - |
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all | - | 1799 | - |
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obs | - | - | 70.72 % |
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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 | 4.8175 | -0.4239 | -0.3088 | 1.5747 | -0.4983 | 3.0318 | 0.0363 | 0.4291 | -0.2153 | -0.0905 | 0.0955 | 0.0043 | 0.3517 | 0.5268 | -0.1318 | 0.0672 | 0.0378 | -0.0004 | 0.0616 | -0.0029 | 0.0262 | 32.3241 | 22.3366 | 37.1272 | 2 | 4.4009 | 0.3111 | 0.1103 | 0.5083 | 0.6737 | 3.8276 | 0.0014 | 0.3494 | -0.4007 | -0.0317 | -0.1029 | 0.0059 | 0.5374 | -0.1733 | 0.1015 | 0.0934 | -0.0451 | 0.0143 | 0.0852 | -0.0498 | 0.0156 | 21.0905 | 19.7221 | 28.6813 | 3 | 3.7574 | -2.7146 | -2.549 | 3.8808 | 1.802 | 4.0673 | 0.2926 | 0.7673 | 0.1777 | -0.6475 | -0.3868 | 0.0077 | -0.6453 | -0.3137 | 0.0942 | 0.0498 | 0.043 | -0.0491 | 0.1949 | 0.0757 | -0.0628 | 15.8492 | 37.7754 | 26.2804 | 4 | 1.7557 | -0.304 | -0.2722 | 3.9696 | 0.4966 | 4.5097 | 0.1434 | 0.6953 | -0.0291 | -0.2024 | -0.2599 | 0.0363 | 0.1373 | -0.605 | 0.1166 | -0.0206 | -0.0398 | -0.0367 | 0.2932 | -0.0512 | -0.0987 | 16.0851 | 25.3682 | 22.861 | 5 | 4.911 | 1.4636 | -0.3272 | 9.8806 | 2.424 | 3.8921 | -0.0359 | 0.6322 | 0.506 | -0.3432 | -0.0383 | 0.5061 | -0.5195 | -0.5701 | 0.0742 | -0.0066 | 0.0948 | -0.1124 | 0.2581 | 0.1225 | 0.0074 | 7.0643 | 43.9947 | 29.9519 | 6 | 0.8685 | 0.5994 | -0.371 | 6.8559 | -0.6153 | 1.9292 | -0.1107 | 0.3108 | 0.1215 | -0.0633 | 0.0059 | 0.3766 | 0.0754 | -0.6975 | 0.1047 | -0.118 | -0.0268 | -0.041 | 0.2284 | -0.0168 | 0.0215 | 4.1484 | 32.5014 | 36.6572 | 7 | 9.2075 | 0.9285 | -8.1303 | 0.0953 | -0.7496 | 10.0952 | -0.1844 | -0.0968 | -0.1732 | 0.0259 | 0.1382 | -0.0056 | -0.0296 | 0.1877 | 0.0462 | 0.0729 | -0.0901 | 0.0285 | 0.1348 | 0.0212 | 0.0548 | 4.4871 | 22.8181 | 48.4179 | 8 | 1.1097 | 0.2365 | 0.1689 | 1.7093 | 0.2816 | 1.3173 | -0.037 | -0.0074 | 0.1205 | 0.0144 | -0.0273 | 0.1245 | -0.0509 | -0.2583 | 0.0644 | 0.0118 | 0 | -0.0053 | 0.0908 | 0.0045 | 0.0379 | 16.0305 | 36.6027 | 41.9061 | 9 | 0.5832 | -0.2381 | 0.1888 | 1.9926 | 0.4434 | 1.9252 | -0.0298 | -0.0317 | -0.0027 | 0.1602 | 0.0672 | -0.154 | 0.081 | -0.0286 | -0.0374 | 0.0428 | 0.0061 | -0.0166 | 0.08 | 0.0125 | 0.0606 | 28.3205 | 32.2125 | 47.969 | 10 | 6.1072 | -4.7851 | 5.9416 | 8.113 | -8.2668 | 15.0522 | -0.2751 | -0.4127 | 0.2884 | 0.4517 | 0.2398 | -0.8045 | -0.1315 | 0.3888 | 0.0353 | -0.0434 | 0.0083 | -0.0467 | 0.1377 | -0.0563 | 0.113 | 40.2574 | 31.7064 | 46.1391 |
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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 | AA4 - 29 | 4 - 29 | 2 | X-RAY DIFFRACTION | 2 | AA30 - 73 | 30 - 73 | 3 | X-RAY DIFFRACTION | 3 | AA74 - 89 | 74 - 89 | 4 | X-RAY DIFFRACTION | 4 | AA90 - 106 | 90 - 106 | 5 | X-RAY DIFFRACTION | 5 | AA107 - 120 | 107 - 120 | 6 | X-RAY DIFFRACTION | 6 | AA121 - 143 | 121 - 143 | 7 | X-RAY DIFFRACTION | 7 | AA144 - 155 | 144 - 155 | 8 | X-RAY DIFFRACTION | 8 | AA156 - 212 | 156 - 212 | 9 | X-RAY DIFFRACTION | 9 | AA213 - 258 | 213 - 258 | 10 | X-RAY DIFFRACTION | 10 | AA259 - 267 | 259 - 267 | | | | | | | | | | | | | | | | | | | | |
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