ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | HKL-2000 | | データスケーリング | PHASER | | 位相決定 | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.22 | データ抽出 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5YAY 解像度: 1.9→30.107 Å / SU ML: 0.27 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 28.56
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2346 | 956 | 5.01 % |
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Rwork | 0.1934 | - | - |
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obs | 0.1956 | 19099 | 99.22 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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原子変位パラメータ | Biso max: 87.73 Å2 / Biso mean: 38.9071 Å2 / Biso min: 19.16 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.9→30.107 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1774 | 0 | 4 | 66 | 1844 |
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Biso mean | - | - | 48.66 | 38.16 | - |
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残基数 | - | - | - | - | 240 |
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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_d0.014 | 1804 | X-RAY DIFFRACTION | f_angle_d1.409 | 2448 | X-RAY DIFFRACTION | f_chiral_restr0.066 | 290 | X-RAY DIFFRACTION | f_plane_restr0.007 | 319 | X-RAY DIFFRACTION | f_dihedral_angle_d14.28 | 630 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 7 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.8964-1.9963 | 0.395 | 130 | 0.3186 | 2476 | 2606 | 96 | 1.9963-2.1214 | 0.2688 | 138 | 0.2445 | 2602 | 2740 | 100 | 2.1214-2.2851 | 0.2729 | 136 | 0.2106 | 2584 | 2720 | 100 | 2.2851-2.515 | 0.279 | 138 | 0.2033 | 2611 | 2749 | 100 | 2.515-2.8787 | 0.2453 | 137 | 0.2047 | 2614 | 2751 | 100 | 2.8787-3.6258 | 0.2412 | 137 | 0.1943 | 2610 | 2747 | 100 | 3.6258-30.1109 | 0.1862 | 140 | 0.1612 | 2646 | 2786 | 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 | 3.6648 | -0.4149 | -0.387 | 2.9196 | -0.7145 | 4.203 | -0.038 | 0.2262 | -0.2293 | -0.2953 | 0.2831 | -0.7563 | 0.0389 | 0.2626 | -0.1707 | 0.3068 | -0.0024 | 0.1041 | 0.3314 | -0.0093 | 0.2972 | 4.813 | -5.2098 | 62.9802 | 2 | 6.1831 | -2.4144 | -1.8453 | 2.899 | -1.1656 | 4.9367 | 0.1494 | 0.1359 | -0.1885 | 0.2334 | 0.3472 | -1.3106 | 0.579 | 1.7334 | -0.3788 | 0.2486 | 0.0297 | -0.0648 | 0.6278 | -0.1116 | 0.4757 | 7.717 | -6.3803 | 73.1039 | 3 | 1.9597 | 0.4662 | -1.4473 | 2.3261 | -0.17 | 5.6512 | 0.069 | -0.0063 | -0.0461 | -0.1634 | 0.1034 | -0.2378 | 0.0102 | 0.1892 | -0.1772 | 0.1295 | 0.006 | 0.0069 | 0.2565 | 0.0096 | 0.2653 | -0.3871 | -4.1649 | 72.1775 | 4 | 3.1316 | 1.9347 | -3.478 | 7.6071 | -0.5552 | 7.3803 | 0.1945 | 0.0809 | 0.1917 | 0.1299 | -0.0398 | -0.1469 | -0.0157 | -0.0849 | -0.1394 | 0.1159 | 0.0139 | 0.0093 | 0.2992 | 0.0181 | 0.2529 | -5.7661 | -4.5839 | 81.7591 | 5 | 6.0889 | 1.1049 | -2.8781 | 3.2861 | -2.9155 | 8.1512 | 0.0089 | 0.157 | 0.3289 | 0.4188 | -0.0472 | 0.1757 | -0.3824 | -0.255 | 0.0076 | 0.2111 | 0.0067 | -0.0186 | 0.328 | 0.0225 | 0.2628 | -12.4871 | -3.7228 | 88.5218 | 6 | 4.6957 | 2.0938 | -1.3226 | 5.1315 | -3.3325 | 6.6168 | 0.2147 | 0.5562 | 0.2044 | 0.165 | -0.0954 | -0.0217 | -0.3751 | -0.2331 | -0.0914 | 0.2293 | 0.064 | 0.0601 | 0.2982 | 0.0007 | 0.202 | -16.5777 | -7.7735 | 97.2069 | 7 | 3.1139 | -0.1675 | -1.5158 | 3.6124 | 0.794 | 4.8817 | -0.0024 | -0.0118 | 0.0123 | 0.1298 | -0.0795 | -0.2334 | -0.043 | -0.1112 | 0.0787 | 0.3049 | 0.0461 | 0.008 | 0.2843 | 0.0171 | 0.214 | -21.4489 | -9.7503 | 105.4098 | 8 | 2.8498 | -3.0744 | -2.3896 | 6.0256 | 1.2502 | 2.6756 | -0.3656 | -0.3395 | -0.2805 | 0.4208 | 0.299 | 0.2351 | -0.1495 | -0.7239 | 0.0471 | 0.3097 | 0.0685 | 0.0326 | 0.3371 | 0.0257 | 0.2483 | -23.5509 | -8.166 | 113.9503 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 1087 through 1120 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 1121 through 1134 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 1135 through 1172 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 1173 through 1206 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 1207 through 1244 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 1245 through 1277 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 1278 through 1311 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 1312 through 1332 )A0 | | | | | | | | | | | | | | | | |
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