ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | GUI (SSRL)データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.6.4_486)精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | | |
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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 3KPT 解像度: 2.243→38.781 Å / SU ML: 0.35 / σ(F): 0 / 位相誤差: 34.85 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2547 | 1794 | 4.99 % | random |
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Rwork | 0.2104 | - | - | - |
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obs | 0.2127 | 35971 | 87.09 % | - |
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all | - | 41303 | - | - |
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溶媒の処理 | 減衰半径: 0.95 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 39.213 Å2 / ksol: 0.324 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -10.5265 Å2 | -0 Å2 | -17.2745 Å2 |
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2- | - | 6.1389 Å2 | 0 Å2 |
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3- | - | - | 4.3876 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.243→38.781 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5436 | 0 | 0 | 133 | 5569 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.002 | 5518 | X-RAY DIFFRACTION | f_angle_d0.579 | 7462 | X-RAY DIFFRACTION | f_dihedral_angle_d10.963 | 2112 | X-RAY DIFFRACTION | f_chiral_restr0.04 | 869 | X-RAY DIFFRACTION | f_plane_restr0.002 | 953 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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2.2428-2.3035 | 0.423 | 84 | 0.3109 | 1557 | X-RAY DIFFRACTION | 52 | 2.3035-2.3712 | 0.3992 | 98 | 0.3258 | 1875 | X-RAY DIFFRACTION | 62 | 2.3712-2.4478 | 0.3899 | 111 | 0.3155 | 2117 | X-RAY DIFFRACTION | 71 | 2.4478-2.5352 | 0.3647 | 121 | 0.3025 | 2491 | X-RAY DIFFRACTION | 82 | 2.5352-2.6367 | 0.3761 | 122 | 0.2765 | 2603 | X-RAY DIFFRACTION | 86 | 2.6367-2.7567 | 0.3056 | 151 | 0.2507 | 2739 | X-RAY DIFFRACTION | 92 | 2.7567-2.902 | 0.3587 | 152 | 0.2454 | 2802 | X-RAY DIFFRACTION | 94 | 2.902-3.0837 | 0.2972 | 158 | 0.2483 | 2883 | X-RAY DIFFRACTION | 96 | 3.0837-3.3217 | 0.3104 | 152 | 0.2424 | 2962 | X-RAY DIFFRACTION | 98 | 3.3217-3.6558 | 0.263 | 148 | 0.2263 | 3003 | X-RAY DIFFRACTION | 99 | 3.6558-4.1842 | 0.2337 | 155 | 0.1884 | 3032 | X-RAY DIFFRACTION | 100 | 4.1842-5.2696 | 0.1948 | 176 | 0.1488 | 3033 | X-RAY DIFFRACTION | 100 | 5.2696-38.7868 | 0.1876 | 166 | 0.1777 | 3080 | X-RAY DIFFRACTION | 99 |
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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 | 2.4011 | 0.221 | -0.0335 | 0.7356 | 0.0154 | 1.7062 | -0.0181 | -0.5753 | -0.128 | -0.0301 | 0.1862 | 0.4356 | 0.1595 | -0.1372 | -0.1352 | 0.4061 | 0.0757 | -0.1922 | 0.3415 | -0.1449 | 0.6094 | -89.5278 | -12.9144 | -33.1873 | 2 | 3.773 | -1.2006 | 1.3983 | 1.7808 | -0.7581 | 1.6885 | -0.037 | 0.4469 | 0.3153 | -0.4016 | -0.178 | 0.0886 | -0.0254 | 0.2438 | 0.1725 | 0.3943 | 0.0857 | 0.0126 | 0.2296 | -0.0243 | 0.2052 | -52.3647 | -18.0251 | -24.6753 | 3 | 2.6186 | 0.1269 | 0.9632 | 1.6055 | -0.348 | 3.1331 | 0.3048 | 0.0996 | -0.5804 | 0.0129 | -0.188 | -0.1828 | 0.0482 | 0.3455 | -0.0751 | 0.1279 | -0.0132 | 0.0508 | 0.1117 | -0.0067 | 0.2295 | -20.0735 | -39.6734 | -1.1825 | 4 | 3.5843 | -1.1265 | 0.3031 | 1.0418 | -0.8027 | 1.1432 | -0.4584 | -1.517 | 0.7787 | 0.4517 | 0.4729 | -0.3219 | -0.085 | -0.1833 | 0.0542 | 0.5435 | 0.133 | -0.4192 | 0.6764 | -0.0583 | 0.7701 | -74.2161 | 21.9343 | -35.3982 | 5 | 2.7784 | -0.9171 | 1.2978 | 1.8059 | -1.4935 | 1.9579 | -0.6293 | 0.1747 | 0.6613 | -0.2164 | 0.2052 | 0.1415 | -0.4612 | -0.3049 | 0.3727 | 0.5485 | 0.0379 | -0.193 | 0.3843 | 0.0062 | 0.437 | -38.1438 | 12.8089 | -25.4761 | 6 | 5.1388 | -1.6942 | 0.5348 | 1.184 | 0.191 | 1.4949 | -0.1232 | -1.1893 | -0.789 | 0.0891 | 0.1771 | -0.1012 | 0.0044 | 0.1305 | -0.0809 | 0.2442 | 0.0738 | 0.0582 | 0.5698 | 0.1686 | 0.51 | -8.9165 | -8.5249 | 1.6119 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain A and resseq 166:2672 | X-RAY DIFFRACTION | 2 | chain A and resseq 268:4093 | X-RAY DIFFRACTION | 3 | chain A and resseq 410:5154 | X-RAY DIFFRACTION | 4 | chain B and resseq 166:2675 | X-RAY DIFFRACTION | 5 | chain B and resseq 268:4096 | X-RAY DIFFRACTION | 6 | chain B and resseq 410:514 | | | | | |
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