ソフトウェア | 名称 | バージョン | 分類 | NB |
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MOSFLM | | データ削減 | | SCALA | 3.3.16データスケーリング | | PHASER | 2.1.4位相決定 | | PHENIX | dev_1396精密化 | | PDB_EXTRACT | 3.14 | データ抽出 | | | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.23→23.064 Å / Occupancy max: 1 / Occupancy min: 0.36 / SU ML: 0.07 / σ(F): 0 / 位相誤差: 13.24 / 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 | 0.1564 | 2000 | 2.37 % | random |
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Rwork | 0.1455 | - | - | - |
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obs | 0.1457 | 84422 | 99.44 % | - |
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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 max: 44.02 Å2 / Biso mean: 13.1018 Å2 / Biso min: 5.8 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.23→23.064 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1865 | 0 | 2 | 281 | 2148 |
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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_d0.015 | 1960 | X-RAY DIFFRACTION | f_angle_d1.476 | 2659 | X-RAY DIFFRACTION | f_chiral_restr0.09 | 305 | X-RAY DIFFRACTION | f_plane_restr0.009 | 347 | X-RAY DIFFRACTION | f_dihedral_angle_d11.444 | 692 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.23-1.2608 | 0.1825 | 141 | 0.1715 | 5829 | 5970 | 100 | 1.2608-1.2948 | 0.1692 | 143 | 0.1593 | 5877 | 6020 | 100 | 1.2948-1.3329 | 0.1774 | 141 | 0.1506 | 5798 | 5939 | 100 | 1.3329-1.376 | 0.1716 | 142 | 0.1475 | 5871 | 6013 | 100 | 1.376-1.4251 | 0.1655 | 143 | 0.1459 | 5871 | 6014 | 100 | 1.4251-1.4822 | 0.1521 | 142 | 0.1358 | 5868 | 6010 | 100 | 1.4822-1.5496 | 0.1426 | 142 | 0.1294 | 5859 | 6001 | 100 | 1.5496-1.6313 | 0.137 | 143 | 0.1247 | 5909 | 6052 | 100 | 1.6313-1.7335 | 0.1325 | 143 | 0.1267 | 5871 | 6014 | 100 | 1.7335-1.8673 | 0.1539 | 144 | 0.1334 | 5929 | 6073 | 100 | 1.8673-2.0551 | 0.1484 | 144 | 0.136 | 5943 | 6087 | 100 | 2.0551-2.3522 | 0.1385 | 145 | 0.1319 | 5967 | 6112 | 100 | 2.3522-2.9625 | 0.1671 | 146 | 0.1494 | 6026 | 6172 | 100 | 2.9625-23.068 | 0.1662 | 141 | 0.1663 | 5804 | 5945 | 93 |
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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 | 0.3034 | -0.0181 | 0.1179 | 0.1424 | 0.1741 | 0.5129 | -0.0287 | 0.0063 | 0.0031 | -0.0418 | -0.0412 | 0.008 | -0.0759 | -0.0645 | -0.2526 | 0.069 | -0.004 | 0.0127 | 0.0852 | -0.0157 | 0.0812 | -14.7067 | 24.3553 | -15.2222 | 2 | 0.3226 | -0.0562 | 0.5835 | 0.1621 | -0.5418 | 2.3273 | -0.1162 | -0.0857 | 0.1721 | 0.0389 | -0.0396 | 0.1283 | -0.2898 | -0.115 | -0.0575 | 0.0621 | 0.0076 | -0.0151 | 0.1269 | -0.0452 | 0.1006 | -25.1111 | 30.806 | -14.8701 | 3 | 0.4395 | -0.2878 | 0.1324 | 0.2462 | -0.1353 | 0.1593 | 0.134 | 0.2415 | -0.1056 | -0.2599 | -0.1348 | 0.0633 | 0.0162 | -0.1587 | 0.0264 | 0.0886 | -0.0042 | 0.0062 | 0.1896 | -0.0454 | 0.1392 | -25.317 | 17.8901 | -25.6511 | 4 | 0.0078 | -0.0472 | -0.0367 | 0.3068 | 0.3579 | 0.9019 | -0.0316 | 0.0069 | -0.0179 | 0.0655 | -0.0305 | -0.0048 | 0.0869 | -0.0917 | 0.2413 | 0.074 | -0.0164 | 0.0147 | 0.0862 | -0.0192 | 0.0734 | -16.8133 | 21.5281 | -3.9076 | 5 | 0.4024 | -0.3725 | 0.1124 | 0.7298 | 0.019 | 0.8685 | -0.0413 | -0.0305 | -0.0025 | 0.1183 | 0.0024 | -0.1017 | 0.0625 | 0.0578 | -0.0034 | 0.0949 | 0.0005 | 0.0083 | 0.0845 | -0.005 | 0.0882 | -3.8414 | 18.5692 | -4.8061 | 6 | 0.6599 | 0.2038 | -0.1826 | 0.4104 | 0.2083 | 0.8294 | -0.0399 | 0.0018 | -0.0865 | 0.0773 | 0.0041 | -0.0995 | 0.1346 | 0.0729 | 0.0591 | 0.0844 | 0.0099 | 0.0171 | 0.0718 | 0.0034 | 0.0974 | 1.237 | 14.809 | -14.2463 | 7 | 0.1144 | 0.145 | -0.1754 | 0.4288 | 0.0684 | 0.6133 | -0.0686 | 0.0565 | -0.0036 | -0.0072 | 0.142 | -0.1312 | -0.0056 | 0.0238 | 0.0078 | 0.0926 | 0.0045 | 0.0206 | 0.0872 | 0 | 0.1114 | 1.7699 | 14.9255 | -23.6828 | 8 | 0.5457 | -0.0328 | -0.042 | 0.2905 | 0.4393 | 0.6641 | -0.0331 | 0.0785 | 0.0342 | 0.0049 | -0.0141 | 0.005 | 0.0152 | 0.0085 | -0.0284 | 0.0644 | -0.0076 | 0.0211 | 0.0777 | -0.0053 | 0.0776 | -7.5133 | 14.5212 | -22.6421 | 9 | 0.6196 | -0.2055 | 0.0262 | 0.4383 | 0.157 | 0.8221 | -0.0069 | 0.092 | 0.0622 | -0.0364 | -0.0695 | -0.0243 | -0.0351 | -0.0892 | -0.1468 | 0.0765 | -0.0018 | 0.0094 | 0.0958 | -0.0109 | 0.0841 | -13.0963 | 21.1661 | -24.8374 | 10 | 0.1083 | -0.1993 | -0.0351 | 0.5364 | -0.0545 | 0.1786 | 0.0256 | 0.1262 | -0.1389 | -0.279 | -0.1159 | -0.0275 | 0.0838 | -0.0114 | -0.0046 | 0.0989 | -0.0048 | 0.018 | 0.1428 | -0.0354 | 0.097 | -16.0685 | 14.3964 | -30.598 |
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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 2:17 AND NOT (ELEMENT H))A0 | 2 | X-RAY DIFFRACTION | 2 | (CHAIN A AND RESID 18:28 AND NOT (ELEMENT H))A0 | 3 | X-RAY DIFFRACTION | 3 | (CHAIN A AND RESID 29:35 AND NOT (ELEMENT H))A0 | 4 | X-RAY DIFFRACTION | 4 | (CHAIN A AND RESID 36:87 AND NOT (ELEMENT H))A0 | 5 | X-RAY DIFFRACTION | 5 | (CHAIN A AND RESID 88:119 AND NOT (ELEMENT H))A0 | 6 | X-RAY DIFFRACTION | 6 | (CHAIN A AND RESID 120:170 AND NOT (ELEMENT H))A0 | 7 | X-RAY DIFFRACTION | 7 | (CHAIN A AND RESID 171:197 AND NOT (ELEMENT H))A0 | 8 | X-RAY DIFFRACTION | 8 | (CHAIN A AND RESID 198:218 AND NOT (ELEMENT H))A0 | 9 | X-RAY DIFFRACTION | 9 | (CHAIN A AND RESID 219:246 AND NOT (ELEMENT H))A0 | 10 | X-RAY DIFFRACTION | 10 | (CHAIN A AND RESID 247:251 AND NOT (ELEMENT H)) | | | | | | | | | | | | | | | | | | |
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