ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (dev_5316: ???)精密化 | Aimless | | データスケーリング | XDS | | 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: 2.35→39.64 Å / SU ML: 0.34 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 35.77 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2831 | 948 | 5.03 % |
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Rwork | 0.2313 | - | - |
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obs | 0.234 | 18851 | 99.77 % |
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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: 2.35→39.64 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3034 | 0 | 102 | 12 | 3148 |
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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_d0.003 | 3184 | X-RAY DIFFRACTION | f_angle_d0.636 | 4342 | X-RAY DIFFRACTION | f_dihedral_angle_d20.69 | 1213 | X-RAY DIFFRACTION | f_chiral_restr0.041 | 508 | X-RAY DIFFRACTION | f_plane_restr0.005 | 552 | | | | | |
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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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2.35-2.47 | 0.3713 | 142 | 0.3278 | 2513 | X-RAY DIFFRACTION | 100 | 2.47-2.63 | 0.2996 | 136 | 0.2732 | 2537 | X-RAY DIFFRACTION | 100 | 2.63-2.83 | 0.3462 | 112 | 0.2629 | 2568 | X-RAY DIFFRACTION | 100 | 2.83-3.12 | 0.3361 | 115 | 0.2533 | 2554 | X-RAY DIFFRACTION | 100 | 3.12-3.57 | 0.2978 | 131 | 0.2263 | 2561 | X-RAY DIFFRACTION | 100 | 3.57-4.49 | 0.2324 | 165 | 0.2051 | 2533 | X-RAY DIFFRACTION | 100 | 4.49-39.64 | 0.2844 | 147 | 0.2232 | 2637 | X-RAY DIFFRACTION | 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 | 1.4777 | -1.2437 | 1.0926 | 0.136 | -0.3673 | 0.8595 | -0.1714 | -0.1534 | 0.0535 | -0.0147 | 0.0906 | 0.05 | 0.1019 | -0.0942 | 0.0644 | 0.7543 | -0.0212 | -0.0604 | 0.3476 | 0.0322 | 0.4221 | -13.4611 | -3.0311 | -21.3863 | 2 | 5.1884 | 2.1682 | 3.903 | 7.0928 | 3.825 | 4.639 | -0.071 | 0.6669 | -0.1741 | 0.4234 | 0.2434 | -0.7947 | -0.2109 | 1.8578 | 0.1275 | 0.8028 | -0.0248 | -0.0154 | 0.5013 | 0.1145 | 0.5937 | -5.8395 | 1.9676 | -27.6337 | 3 | 4.3359 | 6.282 | -0.59 | 8.7879 | -1.2955 | 3.5484 | -0.7835 | 0.5907 | 0.172 | -1.023 | 0.7483 | 0.3735 | 0.1263 | -0.3375 | 0.0125 | 0.721 | 0.0818 | -0.1204 | 0.5792 | -0.0359 | 0.5294 | -3.0523 | -11.266 | -11.3423 | 4 | 1.4621 | 0.7832 | -0.727 | 4.8018 | -0.716 | 2.1008 | 0.0653 | 0.0951 | -0.1896 | 0.0645 | 0.0765 | -0.0369 | 0.4093 | -0.1971 | -0.1466 | 0.5462 | 0.1026 | -0.1135 | 0.4066 | -0.0158 | 0.4188 | -0.9993 | -13.859 | -7.4677 | 5 | 1.7411 | -0.3429 | 0.0941 | 1.1401 | -2.3279 | 3.867 | 0.1367 | 0.2891 | 0.1532 | 0.0894 | 0.2572 | 0.4975 | -0.7776 | -0.7935 | -0.4303 | 0.6509 | 0.2255 | -0.0241 | 0.652 | 0.0695 | 0.5885 | -40.7855 | -2.6605 | -17.8349 | 6 | 6.5451 | -0.6521 | 0.8779 | 5.3217 | -0.7002 | 3.4734 | 0.456 | 0.5421 | 0.2063 | 0.3257 | -0.2478 | 0.3878 | 0.3014 | -1.1731 | -0.2526 | 0.8369 | 0.098 | 0.0608 | 0.8511 | 0.0577 | 0.5386 | -42.6165 | -1.5826 | -30.3882 | 7 | 2.133 | 1.3886 | 0.0603 | 5.3005 | 1.1478 | 3.9307 | -0.1541 | 0.1627 | -0.1162 | -0.2047 | 0.2787 | -0.0272 | 0.1233 | -0.0951 | -0.0702 | 0.6842 | 0.0879 | -0.0114 | 0.4855 | 0.0523 | 0.4533 | -34.3385 | -14.2434 | -10.1879 |
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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 2 through 77 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 78 through 101 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 102 through 145 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 146 through 202 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 2 through 54 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 55 through 101 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 102 through 202 ) | | | | | | |
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