ソフトウェア | 名称 | バージョン | 分類 | NB |
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SCALA | 3.3.16データスケーリング | | PHENIX | 1.7.1_743精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | GDA | clientデータ収集 | | XDS | | データ削減 | | MADSYS | | 位相決定 | | PHASER | | 位相決定 | | | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.7009→29.368 Å / Occupancy max: 1 / Occupancy min: 0.32 / SU ML: 0.45 / σ(F): 1.36 / 位相誤差: 29.77 / 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 | 0.2395 | 1186 | 7.69 % | RANDOM |
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Rwork | 0.1965 | - | - | - |
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obs | 0.1999 | 15431 | 99.39 % | - |
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all | - | 15482 | - | - |
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溶媒の処理 | 減衰半径: 0.89 Å / VDWプローブ半径: 1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 36.845 Å2 / ksol: 0.368 e/Å3 |
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原子変位パラメータ | Biso max: 86.37 Å2 / Biso mean: 30.6112 Å2 / Biso min: 11.82 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -7.3125 Å2 | 0 Å2 | 6.0013 Å2 |
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2- | - | 12.5207 Å2 | 0 Å2 |
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3- | - | - | -5.2083 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.7009→29.368 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1018 | 0 | 0 | 215 | 1233 |
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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_d0.011 | 1052 | X-RAY DIFFRACTION | f_angle_d1.556 | 1426 | X-RAY DIFFRACTION | f_chiral_restr0.095 | 155 | X-RAY DIFFRACTION | f_plane_restr0.008 | 193 | X-RAY DIFFRACTION | f_dihedral_angle_d15.064 | 430 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.7009-1.7783 | 0.3739 | 137 | 0.3097 | 1735 | 1872 | 98 | 1.7783-1.8721 | 0.3058 | 151 | 0.2474 | 1762 | 1913 | 100 | 1.8721-1.9893 | 0.2964 | 144 | 0.209 | 1778 | 1922 | 99 | 1.9893-2.1429 | 0.2472 | 136 | 0.2025 | 1778 | 1914 | 99 | 2.1429-2.3585 | 0.291 | 135 | 0.2049 | 1782 | 1917 | 100 | 2.3585-2.6995 | 0.2592 | 171 | 0.2155 | 1773 | 1944 | 100 | 2.6995-3.4003 | 0.2694 | 161 | 0.1892 | 1790 | 1951 | 100 | 3.4003-29.3719 | 0.1598 | 151 | 0.166 | 1847 | 1998 | 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 | 2.1519 | 0.2502 | -1.5782 | 0.7518 | 0.4346 | 2.0345 | 0.0249 | 0.1402 | -0.1212 | 0.0625 | -0.1632 | -0.0585 | 0.0738 | 0.0966 | 0.1194 | 0.1899 | 0.0199 | -0.0342 | 0.2038 | 0.0327 | 0.1544 | 5.9911 | 15.8966 | 30.2646 | 2 | 5.6057 | -2.8686 | -5.8761 | 1.8659 | 3.0649 | 6.1613 | 0.217 | -0.5049 | 0.1862 | -0.1571 | 0.141 | -0.0533 | -0.2818 | 0.4821 | -0.2391 | 0.2355 | -0.0498 | 0.0206 | 0.4267 | -0.1199 | 0.2945 | 12.0742 | 17.4354 | 27.1791 | 3 | 1.255 | -1.2313 | 0.0108 | 2.7934 | 1.9199 | 3.2803 | 0.115 | 0.1956 | -0.0328 | -0.2662 | 0.0086 | -0.0249 | -0.0955 | -0.2835 | -0.1841 | 0.2263 | 0.055 | 0.0013 | 0.1821 | 0.0668 | 0.2562 | 19.5116 | 9.9413 | 16.2697 | 4 | 5.7865 | 0.8055 | -2.9455 | 1.7485 | -0.623 | 4.9681 | 0.1765 | 0.1179 | 0.264 | 0.1389 | 0.23 | 0.2201 | -0.0189 | -0.3046 | -0.2924 | 0.1759 | -0.0174 | 0.0057 | 0.1814 | 0.0217 | 0.1818 | -4.9969 | 18.4836 | 37.7957 | 5 | 7.28 | 1.0861 | -6.9744 | 0.4688 | -0.9983 | 6.6897 | -0.7954 | 1.3224 | -0.1911 | -0.0378 | 0.3094 | 0.1304 | 0.4471 | 0.1631 | 0.3504 | 0.2778 | -0.0369 | 0.0833 | 0.8139 | -0.022 | 0.3626 | -30.2406 | 16.1951 | 52.4695 | 6 | 4.8792 | -0.2759 | -4.1132 | 0.8764 | 0.395 | 3.494 | -0.1727 | -0.2936 | -0.2611 | -0.3037 | -0.1679 | -0.348 | 0.3362 | 0.8001 | 0.3861 | 0.2738 | 0.0654 | 0.0442 | 0.2501 | 0.0761 | 0.2438 | -45.4239 | 15.8318 | 72.0949 | 7 | 2.3683 | -1.0983 | 1.2598 | 0.5108 | -0.5944 | 1.4247 | 0.0925 | -0.9694 | 0.4621 | -0.0552 | -0.2063 | -0.1112 | 0.1683 | -0.4009 | 0.0813 | 0.2287 | 0.0106 | -0.0008 | 0.3163 | -0.1009 | 0.2032 | -57.2093 | 22.0812 | 81.5751 | 8 | 4.8084 | -0.0974 | -2.7165 | 1.6727 | 0.3931 | 4.9192 | 0.1344 | 0.3415 | 0.3083 | -0.2941 | -0.1076 | -0.1181 | -0.4894 | -0.3093 | -0.0411 | 0.1974 | 0.0456 | -0.0102 | 0.1472 | 0.0641 | 0.1915 | -48.7514 | 21.2341 | 67.6323 | 9 | 4.0748 | -0.5537 | -2.8902 | 0.4104 | 0.0298 | 2.4311 | -0.1343 | 0.2262 | 0.3106 | 0.1493 | 0.4518 | 0.2628 | 0.1658 | -0.5658 | -0.1065 | 0.2362 | 0.0149 | 0.0877 | 0.2824 | 0.0343 | 0.302 | -19.2809 | 16.2926 | 49.0188 | 10 | 5.7492 | 0.4506 | -3.724 | 1.1822 | -0.0555 | 5.7636 | 0.203 | -0.1121 | 0.1554 | -0.091 | -0.1265 | -0.1447 | 0.0696 | -0.0077 | -0.0511 | 0.1476 | 0.0143 | 0.0055 | 0.1402 | 0.0133 | 0.1514 | -49.1725 | 18.4133 | 74.639 |
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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 (resseq 1:21)A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 22:32)A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 33:45)A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 46:57)A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 58:64)A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 65:72)A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resseq 73:80)A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resseq 81:89)A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resseq 90:119)A0 | 10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resseq 120:132)A0 | | | | | | | | | | | | | | | | | | | | |
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