ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.7.2_869)精密化 | XDS | | データ削減 | SCALA | | 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: フーリエ合成 / 解像度: 2→19.691 Å / Occupancy max: 1 / Occupancy min: 0.12 / FOM work R set: 0.8348 / SU ML: 0.4 / σ(F): 1.22 / 位相誤差: 23.79 / 立体化学のターゲット値: ML 詳細: THE ENTRY CONTAINS FRIEDEL PAIRS IN F_PLUS/MINUS COLUMNS
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2168 | 5659 | 5.01 % |
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Rwork | 0.1845 | - | - |
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obs | 0.1861 | 112872 | 96.29 % |
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溶媒の処理 | 減衰半径: 0.6 Å / VDWプローブ半径: 0.9 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 60.668 Å2 / ksol: 0.426 e/Å3 |
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原子変位パラメータ | Biso max: 123.74 Å2 / Biso mean: 33.1991 Å2 / Biso min: 11.77 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 6.7335 Å2 | -4.1607 Å2 | 12.6453 Å2 |
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2- | - | -16.5235 Å2 | -4.8451 Å2 |
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3- | - | - | -1.3844 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→19.691 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7172 | 0 | 26 | 501 | 7699 |
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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_d0.005 | 7453 | X-RAY DIFFRACTION | f_angle_d0.917 | 10193 | X-RAY DIFFRACTION | f_dihedral_angle_d14.815 | 2651 | X-RAY DIFFRACTION | f_chiral_restr0.062 | 1147 | X-RAY DIFFRACTION | f_plane_restr0.004 | 1340 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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2-2.0227 | 0.3178 | 217 | 0.2658 | 3471 | 93 | 2.0227-2.0465 | 0.3016 | 182 | 0.2574 | 3382 | 94 | 2.0465-2.0714 | 0.3044 | 200 | 0.2464 | 3488 | 94 | 2.0714-2.0976 | 0.2494 | 212 | 0.2417 | 3518 | 94 | 2.0976-2.1252 | 0.2508 | 171 | 0.2174 | 3473 | 94 | 2.1252-2.1543 | 0.2319 | 168 | 0.2233 | 3482 | 94 | 2.1543-2.185 | 0.2766 | 184 | 0.2163 | 3501 | 94 | 2.185-2.2176 | 0.2436 | 203 | 0.2115 | 3520 | 95 | 2.2176-2.2522 | 0.2428 | 169 | 0.2039 | 3550 | 96 | 2.2522-2.289 | 0.2486 | 189 | 0.2042 | 3535 | 95 | 2.289-2.3284 | 0.291 | 161 | 0.2025 | 3619 | 95 | 2.3284-2.3707 | 0.2302 | 184 | 0.1916 | 3490 | 96 | 2.3707-2.4162 | 0.227 | 226 | 0.1818 | 3593 | 96 | 2.4162-2.4655 | 0.2397 | 203 | 0.1794 | 3523 | 96 | 2.4655-2.519 | 0.2292 | 183 | 0.1843 | 3608 | 96 | 2.519-2.5774 | 0.232 | 210 | 0.1886 | 3596 | 97 | 2.5774-2.6418 | 0.2241 | 164 | 0.1792 | 3561 | 97 | 2.6418-2.713 | 0.2171 | 203 | 0.1827 | 3707 | 98 | 2.713-2.7926 | 0.2105 | 172 | 0.1887 | 3554 | 97 | 2.7926-2.8825 | 0.2256 | 204 | 0.1874 | 3659 | 98 | 2.8825-2.9852 | 0.1758 | 172 | 0.1763 | 3639 | 98 | 2.9852-3.1043 | 0.2239 | 182 | 0.173 | 3616 | 98 | 3.1043-3.245 | 0.2162 | 188 | 0.176 | 3603 | 98 | 3.245-3.4152 | 0.2265 | 185 | 0.1694 | 3623 | 98 | 3.4152-3.6279 | 0.2069 | 191 | 0.163 | 3687 | 98 | 3.6279-3.906 | 0.1958 | 194 | 0.1708 | 3685 | 98 | 3.906-4.2954 | 0.1797 | 181 | 0.1543 | 3594 | 98 | 4.2954-4.9086 | 0.1492 | 191 | 0.1533 | 3666 | 99 | 4.9086-6.1528 | 0.2017 | 186 | 0.1868 | 3634 | 98 | 6.1528-19.6924 | 0.1788 | 184 | 0.1787 | 3636 | 97 |
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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 | 0.5179 | 0.1767 | 0.0398 | 1.6485 | 0.3227 | 1.8121 | 0.0441 | -0.0211 | 0.0708 | 0.1482 | 0.0318 | -0.1427 | -0.245 | -0.0037 | 0.002 | 0.2644 | 0.0113 | -0.0021 | 0.1427 | 0.0037 | 0.1399 | 27.5678 | 108.939 | 83.7433 | 2 | 0.8144 | 0.9954 | 0.4224 | 2.0908 | 0.7618 | 1.7792 | -0.0933 | 0.0217 | 0.3086 | -0.0881 | -0.0981 | 0.5042 | 0.073 | -0.3282 | 0.059 | 0.2077 | 0.0344 | -0.0138 | 0.2122 | -0.0163 | 0.2347 | 18.4495 | 89.4083 | 67.243 | 3 | 0.3794 | 0.1802 | -0.2142 | 1.6183 | 0.0259 | 1.3393 | -0.0278 | 0.0108 | -0.0041 | 0.0661 | 0.0424 | -0.0936 | 0.1231 | -0.015 | -0.0164 | 0.188 | 0.0278 | -0.0188 | 0.1584 | 0.0027 | 0.1206 | 23.9518 | 85.0419 | 73.3173 | 4 | 0.4411 | -0.1154 | -0.1575 | 0.8963 | 0.3668 | 0.3221 | -0.0285 | 0.0082 | -0.1207 | -0.1163 | 0.0138 | -0.0969 | 0.0717 | -0.0161 | -0.0024 | 0.0992 | 0.0068 | -0.0091 | 0.1597 | -0.0029 | 0.165 | 39.2959 | 42.4589 | 34.372 | 5 | 0.0789 | 0.064 | 0.0053 | 0.9387 | 0.3122 | 0.1241 | -0.0114 | 0.1291 | -0.12 | -0.5477 | 0.0705 | 0.1836 | -0.037 | -0.0182 | 0.0673 | 0.2611 | -0.0127 | -0.0958 | 0.2481 | -0.0202 | 0.162 | 23.5839 | 69.1856 | 38.2149 | 6 | 0.3085 | 0.1985 | -0.2104 | 0.2131 | -0.1189 | 0.2132 | 0.187 | 0.071 | -0.0048 | -0.144 | -0.0698 | 0.1167 | 0.0426 | -0.0231 | 0.0131 | 0.3089 | 0.065 | -0.0384 | 0.2251 | -0.0393 | 0.207 | 22.93 | 69.0219 | 40.1278 | 7 | 0.5325 | -0.0307 | -0.1165 | 0.9772 | 0.1481 | 0.2721 | 0.0123 | -0.038 | 0.0656 | -0.1171 | 0.0332 | -0.1006 | -0.0651 | 0.0299 | 0.0103 | 0.1301 | -0.0011 | -0.0219 | 0.1969 | -0.0081 | 0.154 | 36.191 | 66.6476 | 41.3061 |
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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 0:188)A0 - 188 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 189:272)A189 - 272 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 273:469)A273 - 469 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resseq 0:208)B0 - 208 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resseq 209:235)B209 - 235 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resseq 236:272)B236 - 272 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resseq 273:469)B273 - 469 | | | | | | | | | | | | | | |
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