ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (PHENIX.REFINE)精密化 | iMOSFLM | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | |
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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 5FK3 解像度: 2.95→57.013 Å / SU ML: 0.55 / σ(F): 1.34 / 位相誤差: 35.89 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2987 | 641 | 5.4 % |
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Rwork | 0.2337 | - | - |
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obs | 0.2371 | 6751 | 99.72 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso mean: 114.91 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.95→57.013 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 2031 | 46 | 0 | 2077 |
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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_d0.005 | 2306 | X-RAY DIFFRACTION | f_angle_d1.213 | 3596 | X-RAY DIFFRACTION | f_dihedral_angle_d15.032 | 1139 | X-RAY DIFFRACTION | f_chiral_restr0.058 | 475 | X-RAY DIFFRACTION | f_plane_restr0.012 | 96 | | | | | |
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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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2.9502-3.1779 | 0.4252 | 137 | 0.3701 | 2258 | X-RAY DIFFRACTION | 100 | 3.1779-3.4977 | 0.3163 | 103 | 0.2939 | 2269 | X-RAY DIFFRACTION | 100 | 3.4977-4.0037 | 0.2818 | 122 | 0.2325 | 2260 | X-RAY DIFFRACTION | 100 | 4.0037-5.0438 | 0.2883 | 145 | 0.2101 | 2237 | X-RAY DIFFRACTION | 100 | 5.0438-57.0234 | 0.2796 | 134 | 0.2017 | 2255 | 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 | 6.8426 | 2.6678 | -2.7006 | 3.3793 | -1.9777 | 7.0903 | -1.1305 | 0.7342 | 0.318 | -2.0513 | 0.6683 | 0.2359 | -0.2048 | 0.7399 | 0.5083 | 1.4078 | -0.5106 | -0.1682 | 0.7667 | -0.0938 | 0.5748 | 0.6194 | -13.5164 | 38.4212 | 2 | 1.999 | -1.2093 | 1.0402 | 4.2161 | 0.928 | 7.1564 | -0.013 | -0.9163 | -0.8533 | -0.1302 | -0.5982 | 0.7221 | 0.6341 | 0.3208 | 0.1823 | 0.9862 | -0.8643 | -0.4009 | 1.7809 | -0.1918 | 0.2414 | -14.1275 | -14.1936 | 35.3095 | 3 | 7.6483 | 0.6438 | -1.8604 | 6.7002 | 1.1213 | 4.8757 | 1.3846 | 0.5961 | -0.537 | -0.6555 | -0.1759 | 0.0798 | 2.4385 | -0.5886 | -0.9878 | 1.3865 | 0.1418 | -0.3933 | 1.5293 | -0.1361 | 0.693 | -21.5226 | -7.4487 | 21.3208 | 4 | 3.6076 | -0.5641 | 4.4003 | 4.0255 | 1.0759 | 7.1048 | -0.3154 | 0.5126 | 1.0402 | -0.7973 | -1.0212 | -0.5429 | -0.253 | -0.8684 | 1.453 | 3.1101 | 0.6317 | -0.2795 | 2.4915 | 0.624 | 0.8712 | -14.6253 | 8.9477 | 11.3031 | 5 | 4.3175 | 1.967 | -0.7634 | 5.5825 | -0.6744 | 5.3513 | 0.1762 | -0.0996 | 1.4544 | 0.6808 | 0.3003 | 0.5801 | -3.4687 | 0.0895 | -0.3328 | 3.7069 | -0.1515 | 0.3499 | 1.1419 | -0.1603 | 0.8544 | -0.8057 | 7.5213 | 8.172 | 6 | 8.9506 | 2.3155 | 0.7579 | 5.1021 | 3.6655 | 2.74 | -0.8725 | 0.223 | 0.1124 | -1.3762 | 0.7034 | -0.3437 | -0.9116 | 1.1252 | -0.0083 | 1.259 | 0.3095 | -0.1052 | 1.3217 | -0.5137 | 1.0247 | -1.7233 | -8.979 | 13.6754 | 7 | 1.5362 | 0.1953 | 1.6813 | 0.0318 | 0.1846 | 1.894 | 0.3926 | 0.7948 | -0.2551 | -0.2976 | 0.5075 | -0.777 | 0.0797 | 0.6073 | -0.1915 | 1.2733 | 0.344 | 0.157 | 1.963 | -0.648 | 1.2125 | -1.161 | -20.1176 | 13.2622 | 8 | 0.1239 | -0.0159 | 0.0761 | 0.186 | -0.0085 | 0.2185 | -0.158 | 0.4008 | 0.0346 | -0.1897 | 0.1192 | -0.5978 | 0.1599 | 0.315 | -0.1625 | 1.7108 | -0.094 | 0.4587 | 1.4472 | -0.3626 | 0.6457 | -7.1051 | -8.7689 | 4.5532 | 9 | 8.7693 | -0.751 | 1.2525 | 5.1454 | -1.2033 | 0.6854 | 0.3613 | -0.1588 | -0.2025 | -1.3037 | -0.0813 | 0.4807 | -0.3122 | -0.0358 | -0.0517 | 1.8603 | 0.1722 | -0.062 | 1.3746 | -0.3144 | 0.7822 | -4.6743 | 2.9175 | 9.6126 | 10 | 5.8084 | 2.5389 | -3.6968 | 5.92 | -1.7524 | 6.8562 | -0.057 | -0.9564 | 0.9383 | -1.2648 | -0.0421 | 0.3227 | -1.6752 | 0.4657 | -0.0863 | 1.5014 | 0.5562 | -0.0775 | 1.3143 | -0.2545 | 0.6879 | -15.7948 | 7.3055 | 22.715 | 11 | 2.919 | -0.4824 | -1.426 | 5.7513 | 0.9947 | 2.4758 | -0.145 | -0.2894 | 0.1215 | 0.8402 | 0.099 | 0.0552 | 0.1082 | 0.1639 | 0.0545 | 0.7667 | 0.1482 | 0.0282 | 1.812 | -0.3385 | 0.5572 | -17.1655 | 0.026 | 37.9956 | 12 | 3.1858 | -2.2121 | -3.3641 | 2.9076 | 2.4789 | 3.572 | -0.3556 | 0.1315 | -0.099 | 0.7298 | 0.2547 | 0.7125 | -0.3573 | -1.4812 | 0.1205 | 1.3338 | 0.1469 | 0.1561 | 2.1331 | -0.363 | 0.7615 | -18.8027 | 9.7582 | 39.8392 | 13 | 6.1643 | 0.6933 | -0.3263 | 8.4441 | 1.5993 | 0.764 | -0.168 | -0.4301 | 0.3575 | -0.2804 | 0.1234 | -0.1215 | 0.2344 | 0.9217 | 0.3213 | 1.2078 | 0.0094 | 0.1683 | 1.2366 | -0.1292 | 0.4649 | -11.1182 | 0.11 | 26.4609 | 14 | 3.343 | 1.5362 | -0.8657 | 2.0342 | -0.0657 | 2.5273 | -0.3181 | -0.3617 | -0.2331 | -0.2686 | -0.4348 | 0.6142 | -0.0584 | -0.2807 | 0.5788 | 1.6358 | -0.5152 | -0.1409 | 1.4089 | -0.3286 | 0.1328 | -14.6159 | -11.574 | 16.4277 | 15 | 5.411 | -2.7319 | -0.3937 | 3.8469 | 1.1839 | 0.506 | 0.5343 | -0.2119 | -0.1989 | 0.434 | 0.3759 | -0.7867 | 2.1233 | 1.2668 | -0.9081 | 1.6284 | 0.1914 | -0.3027 | 1.3832 | -0.2143 | 0.5442 | -8.2232 | -22.7966 | 18.2109 | 16 | 1.6234 | -0.1622 | 1.6817 | 0.6136 | -1.2082 | 5.1181 | -0.208 | -0.1933 | 0.0325 | 0.085 | -0.7402 | -0.2727 | 0.3603 | 0.9412 | -0.155 | 3.3158 | 0.0457 | -0.8533 | 0.9812 | 0.7231 | -0.196 | -14.5632 | -37.0142 | 23.5821 | 17 | 0.9609 | 0.3641 | -0.4417 | 0.7486 | 0.0812 | 0.2787 | 0.887 | -0.1377 | -0.1418 | 0.5089 | 0.046 | -0.1912 | 0.6284 | 0.4544 | -0.0409 | 2.1017 | 0.3249 | -0.5102 | 0.7625 | 0.0028 | 0.442 | -17.3136 | -36.1936 | 13.2892 | 18 | 4.5226 | 2.0282 | -0.5635 | 5.608 | 0.3468 | 2.2997 | -0.0461 | -0.1416 | 0.145 | -0.0287 | 0.1035 | 0.091 | 0.5373 | -0.3234 | -0.0134 | 2.3452 | 0.2167 | -0.4028 | 0.7466 | -0.1698 | 0.7629 | -12.7353 | -26.4669 | 28.2454 | 19 | 2.2268 | -1.4968 | 0.4091 | 2.7971 | -3.2364 | 7.5258 | 1.1657 | 0.3813 | -0.541 | -0.13 | -0.684 | 0.0719 | 2.1351 | -0.0099 | -0.5441 | 1.0011 | -0.0485 | -0.1205 | 0.9196 | -0.064 | 0.4301 | -6.798 | -10.9989 | 31.6818 | 20 | 4.6672 | -3.0591 | 4.346 | 5.1719 | -2.236 | 5.6779 | -0.9185 | 0.8446 | 0.1125 | 0.2457 | -0.4097 | -0.9906 | -0.7251 | 0.5459 | 0.8999 | 0.7398 | -0.2858 | -0.0625 | 0.973 | 0.0337 | 0.6395 | 0.6716 | -8.2406 | 45.2006 |
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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 1:4)2 | X-RAY DIFFRACTION | 2 | (CHAIN A AND RESID 5:8)3 | X-RAY DIFFRACTION | 3 | (CHAIN A AND RESID 9:12)4 | X-RAY DIFFRACTION | 4 | (CHAIN A AND RESID 13:16)5 | X-RAY DIFFRACTION | 5 | (CHAIN A AND RESID 17:20)6 | X-RAY DIFFRACTION | 6 | (CHAIN A AND RESID 21:24)7 | X-RAY DIFFRACTION | 7 | (CHAIN A AND RESID 25:28)8 | X-RAY DIFFRACTION | 8 | (CHAIN A AND RESID 29:33)9 | X-RAY DIFFRACTION | 9 | (CHAIN A AND RESID 34:39)10 | X-RAY DIFFRACTION | 10 | (CHAIN A AND RESID 40:45)11 | X-RAY DIFFRACTION | 11 | (CHAIN A AND RESID 46:49)12 | X-RAY DIFFRACTION | 12 | (CHAIN A AND RESID 50:56)13 | X-RAY DIFFRACTION | 13 | (CHAIN A AND RESID 57:60)14 | X-RAY DIFFRACTION | 14 | (CHAIN A AND RESID 61:64)15 | X-RAY DIFFRACTION | 15 | (CHAIN A AND RESID 65:69)16 | X-RAY DIFFRACTION | 16 | (CHAIN A AND RESID 70:73)17 | X-RAY DIFFRACTION | 17 | (CHAIN A AND RESID 74:80)18 | X-RAY DIFFRACTION | 18 | (CHAIN A AND | | | | | | | | | | | | | | | | | |
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