ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1_4487精密化 | HKL-2000 | | データスケーリング | HKL-2000 | | データ削減 | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 3.1→28.6 Å / SU ML: 0.39 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 29.73 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.3215 | 227 | 4.42 % |
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Rwork | 0.263 | - | - |
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obs | 0.2655 | 5137 | 92.86 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 3.1→28.6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1925 | 0 | 0 | 2 | 1927 |
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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 | | X-RAY DIFFRACTION | f_angle_d0.431 | | X-RAY DIFFRACTION | f_dihedral_angle_d11.846 | 702 | X-RAY DIFFRACTION | f_chiral_restr0.039 | 316 | X-RAY DIFFRACTION | f_plane_restr0.004 | 344 | | | | | |
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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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3.1-3.89 | 0.3671 | 115 | 0.3282 | 2468 | X-RAY DIFFRACTION | 96 | 3.9-28.6 | 0.2978 | 112 | 0.2355 | 2442 | X-RAY DIFFRACTION | 90 |
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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 | 7.7689 | -0.607 | -2.7385 | 3.3988 | 1.3756 | 6.4983 | 0.346 | 0.9014 | -0.1043 | 0.3472 | -0.0597 | -0.3005 | 0.5578 | -0.5141 | -0.4076 | 0.5864 | 0.0287 | -0.0558 | 0.409 | -0.1012 | 0.4154 | 2.029 | -43.3598 | -20.8578 | 2 | 0.716 | 0.3476 | -1.1293 | 1.4821 | -0.8525 | 1.8385 | -0.2321 | 1.1664 | -0.4983 | -0.4553 | -0.3009 | -0.0585 | 0.3052 | -0.8814 | 0.9282 | 0.122 | 0.5394 | 0.9873 | 1.7123 | -0.2522 | 0.0883 | 1.4484 | -45.424 | -38.6896 | 3 | 1.4894 | -0.9543 | -2.0237 | 3.8666 | 1.784 | 3.1862 | 0.3776 | 0.1728 | 0.0086 | 0.0257 | 0.0143 | 0.2747 | -0.7956 | -0.973 | -0.3472 | 0.6892 | 0.054 | 0.1799 | 0.5225 | 0.1693 | 0.4805 | -2.6254 | -37.3098 | -15.8092 | 4 | 0.962 | -0.0226 | 0.6125 | 1.9678 | -0.871 | 2.1836 | 0.5673 | -0.1687 | 0.2293 | -0.6708 | 0.21 | 0.0454 | -1.9596 | -0.7755 | -0.1368 | 0.8566 | 0.3322 | 0.6435 | 0.7231 | 0.4055 | 0.0715 | -6.9326 | -29.7555 | -8.6723 | 5 | 0.8304 | -0.8615 | 0.0353 | 2.0394 | -0.8555 | 2.1948 | 0.7183 | 0.355 | 0.9423 | -0.5764 | 0.4209 | 0.6058 | -1.7111 | -1.0827 | -0.6709 | 1.5093 | 0.3879 | 0.4947 | 0.7089 | 0.2919 | 0.747 | -3.4734 | -22.7656 | -16.9597 | 6 | 2.6903 | -1.3877 | 1.0346 | 3.1835 | 0.7095 | 3.5502 | 0.8785 | 0.4081 | 0.9655 | -0.13 | -0.0939 | -0.3895 | -1.6128 | 0.1789 | -0.7886 | 0.9463 | 0.0456 | 0.3521 | 0.3259 | 0.0568 | 0.4833 | 6.0279 | -29.0232 | -16.2201 | 7 | 6.6451 | 1.518 | 3.4943 | 3.8502 | 1.0657 | 3.6357 | 0.2903 | 1.1512 | -0.2829 | -0.7987 | 0.0465 | 0.5738 | -1.0728 | -0.1985 | -0.4167 | 1.108 | 0.24 | 0.2518 | 1.013 | 0.1397 | 0.5975 | 5.5652 | -31.1091 | -34.9764 | 8 | 5.6019 | 1.5137 | 2.8206 | 4.6757 | 3.0633 | 9.461 | 0.6353 | 1.5929 | 0.8214 | -0.7485 | -0.0364 | -0.6043 | -0.1304 | -0.0969 | -0.4782 | 1.0242 | 0.1235 | 0.1939 | 1.1446 | 0.1858 | 0.6435 | 2.7969 | -34.4899 | -38.3711 | 9 | 4.2968 | 4.2354 | 4.6335 | 5.3426 | 5.1419 | 5.2759 | 0.8202 | -0.3649 | 0.3725 | -0.2925 | 0.0869 | -0.6718 | -0.4249 | 0.3136 | -0.6272 | 0.6806 | 0.1907 | 0.2797 | 1.0138 | -0.576 | 0.1636 | 11.5843 | -43.2849 | -31.6922 |
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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 (resid 1 through 27 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 28 through 38 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 39 through 76 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 77 through 91 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 92 through 131 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 132 through 182 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 183 through 220 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 221 through 242 )9 | X-RAY DIFFRACTION | 9 | chain 'P' and (resid 9 through 11 ) | | | | | | | | |
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