ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHENIX | 1.8.4_1496精密化 | PDB_EXTRACT | 3.15 | データ抽出 | XDS | | データ削減 | PHASER | | 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: 2.302→48.783 Å / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 26.79
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2209 | 4176 | 5.01 % |
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Rwork | 0.1806 | - | - |
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obs | 0.1831 | 83357 | 99.94 % |
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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 |
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原子変位パラメータ | Biso max: 255.48 Å2 / Biso mean: 79.31 Å2 / Biso min: 35.07 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.302→48.783 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6410 | 0 | 62 | 67 | 6539 |
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Biso mean | - | - | 125.06 | 55.96 | - |
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残基数 | - | - | - | - | 802 |
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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 | 6614 | X-RAY DIFFRACTION | f_angle_d1.322 | 8950 | X-RAY DIFFRACTION | f_chiral_restr0.048 | 992 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1124 | X-RAY DIFFRACTION | f_dihedral_angle_d17.28 | 2480 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 / % reflection obs: 95 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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2.302-2.3417 | 0.3699 | 212 | 0.3452 | 3982 | 4194 | 2.3417-2.3843 | 0.3145 | 204 | 0.3228 | 3875 | 4079 | 2.3843-2.4302 | 0.3486 | 216 | 0.3236 | 4030 | 4246 | 2.4302-2.4798 | 0.3194 | 209 | 0.3272 | 3912 | 4121 | 2.4798-2.5337 | 0.3377 | 212 | 0.313 | 4011 | 4223 | 2.5337-2.5926 | 0.2932 | 210 | 0.2897 | 3951 | 4161 | 2.5926-2.6574 | 0.3638 | 207 | 0.2946 | 3933 | 4140 | 2.6574-2.7293 | 0.3258 | 211 | 0.286 | 3994 | 4205 | 2.7293-2.8096 | 0.3574 | 204 | 0.2874 | 3923 | 4127 | 2.8096-2.9003 | 0.2934 | 213 | 0.27 | 3945 | 4158 | 2.9003-3.0039 | 0.2839 | 209 | 0.2542 | 3958 | 4167 | 3.0039-3.1242 | 0.2986 | 212 | 0.2455 | 4009 | 4221 | 3.1242-3.2663 | 0.2624 | 210 | 0.2323 | 3895 | 4105 | 3.2663-3.4385 | 0.2517 | 212 | 0.2228 | 3979 | 4191 | 3.4385-3.6539 | 0.2329 | 207 | 0.1948 | 3959 | 4166 | 3.6539-3.9359 | 0.2154 | 203 | 0.1685 | 3954 | 4157 | 3.9359-4.3317 | 0.1665 | 207 | 0.1345 | 3964 | 4171 | 4.3317-4.958 | 0.178 | 209 | 0.1183 | 3957 | 4166 | 4.958-6.2445 | 0.1844 | 207 | 0.1393 | 3989 | 4196 | 6.2445-48.7883 | 0.1544 | 201 | 0.124 | 3962 | 4163 |
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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 | 3.3457 | -0.3932 | 1.8075 | 1.4683 | -0.0342 | 3.3322 | 0.0484 | 0.3825 | 0.0192 | -0.6883 | -0.0175 | 0.0494 | -0.9967 | -0.4799 | -0.0451 | 0.88 | 0.186 | 0.0399 | 0.5882 | 0.0076 | 0.3497 | 17.562 | -7.9489 | -56.7084 | 2 | 5.7868 | 2.707 | 3.8844 | 5.2406 | 2.9715 | 6.5534 | 0.0517 | 0.9283 | -0.2687 | -0.266 | 0.3284 | -0.7277 | 2.0145 | 0.5338 | -0.3785 | 1.2858 | 0.0288 | 0.0336 | 0.6751 | 0.0216 | 0.528 | 45.5131 | -2.9746 | -63.023 | 3 | 1.5277 | 0.3682 | 0.8421 | 1.3754 | 1.1149 | 5.3972 | 0.0095 | 0.029 | 0.0979 | -0.3624 | 0.0467 | 0.0907 | -1.0851 | -0.3543 | -0.0465 | 0.6343 | 0.0911 | 0.0677 | 0.4358 | 0.0359 | 0.379 | 20.4242 | -6.0021 | -45.1355 | 4 | 1.932 | -0.4761 | -0.3393 | 1.6689 | 0.33 | 3.2886 | -0.1463 | -0.6533 | 0.0566 | 0.346 | -0.0282 | 0.2041 | -0.8808 | -1.5228 | 0.1384 | 0.7188 | 0.2566 | 0.0151 | 0.9084 | -0.006 | 0.4039 | 24.7732 | -0.6776 | 4.1229 | 5 | 4.1387 | 3.355 | 0.9173 | 5.6289 | 3.6528 | 6.5353 | 0.457 | -0.4421 | -0.8313 | 0.6183 | -0.2734 | -0.33 | 0.685 | 1.4936 | -0.2456 | 0.6463 | 0.2145 | -0.064 | 1.0493 | 0.1253 | 0.6377 | 19.7855 | -29.0913 | 10.6222 | 6 | 1.5611 | 0.1858 | 1.149 | 2.1971 | -0.0078 | 4.9287 | -0.0481 | -0.4667 | 0.0502 | 0.1488 | 0.0956 | 0.0432 | -0.6073 | -1.2676 | -0.0129 | 0.5391 | 0.1517 | 0.0493 | 0.7125 | 0.0202 | 0.3515 | 22.7498 | -3.8193 | -7.2639 |
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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 1:105)A1 - 105 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 106:153)A106 - 153 | 3 | X-RAY DIFFRACTION | 3 | (chain A and resid 154:414)A154 - 414 | 4 | X-RAY DIFFRACTION | 4 | (chain B and resid 1:105)B1 - 105 | 5 | X-RAY DIFFRACTION | 5 | (chain B and resid 106:153)B106 - 153 | 6 | X-RAY DIFFRACTION | 6 | (chain B and resid 154:414)B154 - 414 | | | | | | | | | | | | |
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