ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | HKL-3000 | | データ収集 | HKL-3000 | | 位相決定 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: dev_851)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.497→43.125 Å / SU ML: 0.68 / Isotropic thermal model: mixed / 交差検証法: THROUGHOUT / σ(F): 0 / 位相誤差: 25.63 / 立体化学のターゲット値: MLHL
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.249 | 1592 | 9.92 % | random |
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Rwork | 0.19 | - | - | - |
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all | 0.196 | 16043 | - | - |
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obs | 0.196 | 16043 | 96.89 % | - |
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溶媒の処理 | 減衰半径: 0.73 Å / VDWプローブ半径: 1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 46.096 Å2 / ksol: 0.389 e/Å3 |
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原子変位パラメータ | Biso mean: 45.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 9.6549 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -9.0375 Å2 | -0 Å2 |
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3- | - | - | -0.6175 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.497→43.125 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3306 | 0 | 27 | 80 | 3413 |
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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_d0.009 | 3398 | X-RAY DIFFRACTION | f_angle_d1.226 | 4600 | X-RAY DIFFRACTION | f_dihedral_angle_d15.425 | 1229 | X-RAY DIFFRACTION | f_chiral_restr0.096 | 517 | X-RAY DIFFRACTION | f_plane_restr0.007 | 596 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection obs | % reflection obs (%) |
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2.4969-2.5774 | 0.3569 | 122 | 0.2522 | 1205 | 1327 | 91 | 2.5774-2.6696 | 0.3221 | 145 | 0.2326 | 1248 | 1353 | 94 | 2.6696-2.7764 | 0.338 | 130 | 0.2291 | 1282 | 1412 | 95 | 2.7764-2.9028 | 0.3116 | 147 | 0.2229 | 1267 | 1414 | 96 | 2.9028-3.0558 | 0.2737 | 144 | 0.2271 | 1299 | 1443 | 97 | 3.0558-3.2472 | 0.2921 | 142 | 0.2076 | 1296 | 1438 | 97 | 3.2472-3.4978 | 0.264 | 148 | 0.1933 | 1327 | 1475 | 99 | 3.4978-3.8496 | 0.1917 | 162 | 0.1635 | 1343 | 1505 | 99 | 3.8496-4.4061 | 0.1904 | 141 | 0.1377 | 1348 | 1489 | 99 | 4.4061-5.5494 | 0.2016 | 149 | 0.1559 | 1383 | 1532 | 100 | 5.5494-43.131 | 0.2762 | 162 | 0.2142 | 1453 | 1615 | 99 |
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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 | 1.2826 | -1.0965 | -0.0706 | 4.3888 | 2.4001 | 4.7652 | -0.1912 | -0.0894 | -0.1204 | 0.2542 | 0.0337 | -0.1304 | 0.1985 | -0.2076 | 0.2225 | 0.2019 | 0.0221 | 0.0451 | 0.254 | 0.0378 | 0.2294 | 47.7783 | 33.8009 | 32.0144 | 2 | 1.6284 | -0.6196 | 0.4058 | 4.3792 | 0.7986 | 1.6944 | -0.0613 | -0.0673 | 0.0379 | -0.0244 | 0.0949 | -0.3716 | -0.0815 | 0.0668 | -0.0345 | 0.2916 | 0.0225 | -0.0009 | 0.1916 | -0.0167 | 0.2304 | 54.7503 | 39.6105 | 25.9854 | 3 | 1.5421 | -0.8291 | -0.7436 | 4.451 | 1.448 | 1.9036 | -0.0287 | -0.0186 | -0.1626 | 0.2606 | -0.0248 | 0.0478 | 0.5368 | -0.1087 | -0.0558 | 0.2394 | -0.0133 | -0.0922 | 0.2385 | 0.0334 | 0.2449 | 43.8115 | 16.3036 | 14.7606 | 4 | 1.3384 | -0.9528 | -0.3371 | 5.177 | 4.1257 | 3.4334 | 0.1125 | 0.033 | -0.0022 | -0.1232 | -0.2321 | 0.0205 | -0.1667 | -0.2052 | 0.0245 | 0.3795 | 0.0168 | 0.0143 | 0.2619 | 0.0575 | 0.2076 | 44.4855 | 26.1408 | 20.4877 | 5 | 2.2671 | -0.7239 | 0.0725 | 2.4826 | 0.9446 | 6.8008 | 0.1093 | 0.0128 | -0.0651 | -0.3619 | -0.1505 | -0.0125 | 0.2746 | 0.2164 | 0.025 | 0.3529 | -0.0076 | 0.0468 | 0.1915 | -0.0057 | 0.3104 | 46.1166 | 13.4283 | 2.2758 | 6 | 0.5998 | -0.0203 | -0.7483 | 2.1946 | 0.7476 | 4.2124 | -0.0706 | -0.0264 | -0.0002 | -0.1577 | -0.0186 | -0.1252 | -0.0115 | 0.2713 | 0.0652 | 0.1726 | 0.0164 | -0.0274 | 0.1969 | 0.0384 | 0.2165 | 39.1854 | 36.9409 | -0.3034 | 7 | 0.9763 | 0.677 | 0.7135 | 3.0493 | 0.4777 | 2.8231 | -0.0172 | 0.1048 | -0.011 | 0.0739 | 0.09 | 0.0562 | 0.0656 | -0.0542 | -0.0034 | 0.1884 | 0.0421 | -0.0076 | 0.2308 | 0.0282 | 0.2416 | 34.0137 | 39.1771 | 5.6117 | 8 | 1.2963 | -1.7839 | -0.4199 | 4.8878 | 1.4677 | 5.5066 | -0.1811 | -0.0031 | -0.0424 | -0.3025 | 0.4174 | -1.1955 | 0.0588 | 0.5947 | -0.2007 | 0.2924 | -0.0262 | 0.0585 | 0.3322 | -0.0379 | 0.2595 | 47.3224 | 30.9662 | -10.0149 | 9 | 1.608 | -1.61 | -1.9565 | 3.6376 | 0.8257 | 2.9772 | 0.2369 | 0.1295 | 0.1021 | -0.2067 | -0.1032 | -0.4 | -0.2549 | 0.1713 | -0.119 | 0.3537 | -0.0382 | 0.0267 | 0.3175 | 0.0242 | 0.2716 | 39.787 | 29.8747 | -9.5985 |
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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 (resseq 10:50)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 51:113)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 114:159)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 160:195)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 196:233)6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 234:308)7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resseq 309:368)8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resseq 369:398)9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resseq 399:447) | | | | | | | | |
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