ソフトウェア | 名称 | バージョン | 分類 | NB |
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PHENIX | 1.7.2_860精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | MOSFLM | | データ削減 | | SCALA | | 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 / 解像度: 2.12→43.9 Å / Occupancy max: 1 / Occupancy min: 0.41 / FOM work R set: 0.8041 / SU ML: 0.62 / σ(F): 1.33 / 位相誤差: 25.78 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2562 | 1167 | 5.09 % |
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Rwork | 0.1857 | - | - |
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obs | 0.1892 | 22909 | 90.39 % |
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all | - | 24076 | - |
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溶媒の処理 | 減衰半径: 0.86 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 35.497 Å2 / ksol: 0.328 e/Å3 |
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原子変位パラメータ | Biso max: 110.03 Å2 / Biso mean: 38.9068 Å2 / Biso min: 13.27 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -9.6933 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 13.9019 Å2 | -0 Å2 |
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3- | - | - | -4.2086 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.12→43.9 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3236 | 0 | 108 | 227 | 3571 |
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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_d0.008 | 3436 | X-RAY DIFFRACTION | f_angle_d1.234 | 4657 | X-RAY DIFFRACTION | f_chiral_restr0.067 | 514 | X-RAY DIFFRACTION | f_plane_restr0.006 | 585 | X-RAY DIFFRACTION | f_dihedral_angle_d17.088 | 1371 | | | | | |
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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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2.12-2.2165 | 0.286 | 184 | 0.2086 | 2913 | 3097 | 100 | 2.2165-2.3334 | 0.4507 | 105 | 0.288 | 2000 | 2105 | 68 | 2.3334-2.4795 | 0.296 | 167 | 0.2115 | 2956 | 3123 | 100 | 2.4795-2.671 | 0.3321 | 133 | 0.2287 | 2705 | 2838 | 100 | 2.671-2.9397 | 0.3317 | 159 | 0.2001 | 2725 | 2884 | 100 | 2.9397-3.365 | 0.2647 | 150 | 0.196 | 3009 | 3159 | 100 | 3.365-4.2389 | 0.2262 | 115 | 0.1635 | 2240 | 2355 | 74 | 4.2389-43.9094 | 0.184 | 154 | 0.1549 | 3194 | 3348 | 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 | 1.9839 | -0.3524 | -0.1162 | 2.0578 | 0.1294 | 2.9804 | -0.0109 | 0.0473 | -0.1844 | -0.1327 | -0.0476 | 0.1425 | 0.1364 | -0.3327 | 0.0321 | 0.1187 | -0.0071 | 0.015 | 0.162 | 0.0039 | 0.1764 | 13.9493 | -8.8921 | -7.2495 | 2 | 3.2252 | -0.8466 | -0.8027 | 3.1119 | -1.3902 | 3.4652 | -0.3451 | -0.6856 | -0.4393 | 0.3496 | 0.1614 | -0.2588 | -0.0876 | 0.4266 | 0.0882 | 0.137 | -0.003 | 0.0481 | 0.2997 | 0.0755 | 0.2085 | 32.6451 | -3.1262 | -1.7644 | 3 | 3.1981 | 0.1412 | -0.4264 | 3.2178 | -0.6034 | 2.5059 | -0.1102 | 0.4989 | 0.2916 | -0.3283 | 0.036 | -0.143 | -0.3885 | 0.003 | 0.0315 | 0.1847 | -0.0306 | 0.009 | 0.1566 | 0.0315 | 0.1811 | 20.8981 | 0.1364 | -12.9242 | 4 | 2.9971 | 0.222 | 0.3136 | 1.8564 | -0.2869 | 5.5444 | 0.0426 | -0.0601 | 0.2292 | 0.0567 | -0.1083 | 0.0229 | -0.3973 | 0.0449 | 0.0621 | 0.115 | 0.045 | -0.0154 | 0.1334 | 0.0206 | 0.1475 | 12.2264 | 0.4186 | -6.652 | 5 | 2.9579 | -0.1122 | 1.0737 | 4.3635 | 0.6971 | 2.6894 | 0.2202 | -0.326 | -0.5647 | 0.3813 | -0.031 | -0.298 | 0.4327 | 0.0729 | -0.1658 | 0.1998 | 0.0408 | -0.0291 | 0.2974 | 0.0663 | 0.2714 | 20.3705 | -14.2128 | 8.3553 | 6 | 2.9081 | 0.4197 | 0.1047 | 2.2441 | -0.484 | 2.4946 | 0.0379 | -0.1341 | 0.5441 | 0.3506 | 0.0558 | 0.2727 | -0.4312 | -0.3392 | -0.0303 | 0.1999 | 0.0552 | 0.0223 | 0.1485 | -0.0097 | 0.2123 | 10.8055 | 4.4511 | -1.2299 | 7 | 3.3792 | 0.5898 | -1.4059 | 4.2013 | -3.2982 | 4.1358 | -0.148 | -0.018 | -0.1062 | -0.2324 | 0.3403 | 0.2055 | 0.1306 | -1.3084 | -0.234 | 0.1684 | -0.017 | -0.0305 | 0.2808 | 0.0161 | 0.3146 | 2.0263 | -10.4255 | -5.1873 | 8 | 1.3268 | 1.6615 | -0.3954 | 2.5982 | -1.8775 | 3.8073 | 0.0196 | 0.1607 | 0.0978 | -0.2082 | 0.0832 | 0.2584 | -0.001 | -0.4079 | 0.0771 | 0.187 | 0.0072 | 0.0362 | 0.2922 | -0.1394 | 0.2088 | 13.0351 | -30.6933 | -23.643 | 9 | 2.3198 | -0.4363 | 1.0275 | 2.7684 | -0.2851 | 3.3872 | -0.1893 | 0.4204 | -0.6095 | -0.2897 | 0.1376 | 0.5927 | -0.168 | -0.5903 | 0.1345 | 0.1774 | -0.0787 | 0.0155 | 0.4159 | -0.1297 | 0.2774 | 14.6119 | -37.3897 | -29.6197 | 10 | 2.0529 | 0.0554 | 0.0458 | 3.723 | 1.0892 | 5.1938 | -0.1093 | -0.0287 | -0.2551 | 0.0139 | -0.2313 | -0.1387 | -0.077 | 0.0471 | 0.2778 | 0.1138 | 0.007 | 0.0828 | 0.2981 | 0.0008 | 0.2111 | 29.9761 | -39.0849 | -25.5765 | 11 | 4.4382 | 0.4277 | -1.4798 | 2.8556 | 0.3008 | 1.871 | 0.087 | 0.6651 | -0.0072 | -0.4902 | -0.0703 | 0.171 | -0.131 | -0.2084 | 0.0665 | 0.1267 | 0.035 | 0.0121 | 0.1706 | -0.1136 | 0.1115 | 22.3082 | -27.7404 | -29.1064 | 12 | 1.4292 | -0.6694 | 0.5179 | 3.6561 | 0.4108 | 2.063 | 0.0396 | 0.0699 | 0.046 | 0.1636 | -0.1241 | 0.3705 | -0.301 | -0.1668 | 0.0894 | 0.1615 | -0.0024 | -0.0055 | 0.2405 | -0.1044 | 0.1494 | 16.6034 | -28.4595 | -21.9304 | 13 | 4.6554 | -1.3289 | -0.2428 | 4.2457 | 4.9554 | 6.1876 | 0.5374 | 1.1105 | -0.6535 | -0.7631 | -0.264 | -0.0329 | 0.4662 | 0.0944 | 0.2593 | 1.0666 | -0.0149 | 0.2349 | 0.4845 | -0.1499 | 0.4738 | 12.3037 | -49.0075 | -24.352 | 14 | 3.7077 | -1.6438 | 1.4351 | 3.9063 | 1.8635 | 2.5232 | 0.0894 | -0.0598 | -1.1771 | -0.5374 | -0.0978 | 0.3332 | 0.6691 | -0.372 | 0.0253 | 0.6523 | -0.1995 | 0.0771 | 0.3056 | -0.0473 | 0.4761 | 9.0263 | -48.4214 | -16.0001 | 15 | 1.9549 | -1.0756 | 0.2105 | 6.5762 | -2.4821 | 3.5315 | -0.0443 | -0.2539 | 0.0436 | 0.543 | -0.2507 | -0.3434 | -0.1894 | 0.2734 | 0.2471 | 0.2124 | -0.0731 | 0.0587 | 0.3103 | -0.0698 | 0.166 | 22.1924 | -28.3076 | -14.3105 | 16 | 5.7216 | 2.9529 | 1.105 | 2.4713 | 1.07 | 4.4469 | 0.1135 | 0.0289 | 0.227 | 0.1489 | -0.4224 | 0.7818 | -0.0758 | -1.2493 | 0.134 | 0.2263 | 0.0308 | 0.0316 | 0.4329 | -0.1791 | 0.4631 | 4.1183 | -26.1989 | -21.2536 |
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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 1:34)A1 - 34 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 35:63)A35 - 63 | 3 | X-RAY DIFFRACTION | 3 | (chain A and resid 64:94)A64 - 94 | 4 | X-RAY DIFFRACTION | 4 | (chain A and resid 95:119)A95 - 119 | 5 | X-RAY DIFFRACTION | 5 | (chain A and resid 120:160)A120 - 160 | 6 | X-RAY DIFFRACTION | 6 | (chain A and resid 161:190)A161 - 190 | 7 | X-RAY DIFFRACTION | 7 | (chain A and resid 191:203)A191 - 203 | 8 | X-RAY DIFFRACTION | 8 | (chain B and resid 1:18)B1 - 18 | 9 | X-RAY DIFFRACTION | 9 | (chain B and resid 19:37)B19 - 37 | 10 | X-RAY DIFFRACTION | 10 | (chain B and resid 38:73)B38 - 73 | 11 | X-RAY DIFFRACTION | 11 | (chain B and resid 74:92)B74 - 92 | 12 | X-RAY DIFFRACTION | 12 | (chain B and resid 93:125)B93 - 125 | 13 | X-RAY DIFFRACTION | 13 | (chain B and resid 126:133)B126 - 133 | 14 | X-RAY DIFFRACTION | 14 | (chain B and resid 134:151)B134 - 151 | 15 | X-RAY DIFFRACTION | 15 | (chain B and | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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