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 | 3.2.21データスケーリング | | AMoRE | | 位相決定 | | PHENIX | | 精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | CrystalClear | | データ収集 | | PHASER | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1SRN 解像度: 1.68→24.46 Å / Occupancy max: 1 / Occupancy min: 0.11 / SU ML: 0.2 / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 1.42 / σ(I): 0 / 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 | 0.216 | 1352 | 5.05 % | RANDOM |
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Rwork | 0.174 | - | - | - |
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obs | 0.176 | 26794 | 95.16 % | - |
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all | - | 29704 | - | - |
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溶媒の処理 | 減衰半径: 0.8 Å / VDWプローブ半径: 0.8 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 61.417 Å2 / ksol: 0.395 e/Å3 |
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原子変位パラメータ | Biso max: 92.07 Å2 / Biso mean: 31.839 Å2 / Biso min: 10.96 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.789 Å2 | -0 Å2 | -0.403 Å2 |
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2- | - | -4.426 Å2 | -0 Å2 |
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3- | - | - | 3.638 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.189 Å | 0.1334 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.193 Å | 0.165 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.68→24.46 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1953 | 0 | 37 | 274 | 2264 |
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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_d0.004 | 2076 | X-RAY DIFFRACTION | f_angle_d0.909 | 2799 | X-RAY DIFFRACTION | f_chiral_restr0.064 | 301 | X-RAY DIFFRACTION | f_plane_restr0.004 | 368 | X-RAY DIFFRACTION | f_dihedral_angle_d14.053 | 752 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.68-1.74 | 0.262 | 74 | 0.208 | 1705 | 1779 | 64 | 1.74-1.81 | 0.265 | 104 | 0.188 | 2332 | 2436 | 88 | 1.81-1.892 | 0.193 | 124 | 0.183 | 2656 | 2780 | 100 | 1.892-1.992 | 0.235 | 152 | 0.168 | 2636 | 2788 | 100 | 1.992-2.116 | 0.226 | 137 | 0.166 | 2669 | 2806 | 100 | 2.116-2.28 | 0.187 | 159 | 0.172 | 2648 | 2807 | 100 | 2.28-2.509 | 0.221 | 138 | 0.171 | 2667 | 2805 | 100 | 2.509-2.872 | 0.203 | 142 | 0.177 | 2674 | 2816 | 100 | 2.872-3.616 | 0.216 | 171 | 0.159 | 2681 | 2852 | 100 | 3.616-24.462 | 0.212 | 151 | 0.175 | 2774 | 2925 | 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 | 3.2458 | -0.4462 | -2.4182 | 2.2956 | -2.8727 | 4.0147 | 0.5825 | 0.6583 | 0.4781 | -0.2422 | -0.2843 | -0.1078 | -0.4877 | -0.2976 | -0.2739 | 0.3253 | 0.0725 | 0.0959 | 0.2788 | 0.0974 | 0.1923 | 32.205 | 8.9806 | 10.7038 | 2 | 1.614 | 0.1966 | 0.5292 | 4.3955 | 1.8334 | -2.2288 | 0.007 | 0.8039 | 0.01 | -0.4517 | 0.391 | 0.0801 | -0.2583 | 0.2029 | -0.398 | 0.5856 | 0.2333 | 0.0581 | 0.9916 | 0.0473 | 0.4524 | 26.3033 | -2.9486 | -2.171 | 3 | 7.1655 | 1.4959 | -3.4286 | 3.7487 | -1.4252 | 1.0214 | 0.2352 | 0.943 | -0.016 | -0.9952 | 0.1629 | -0.3998 | -0.408 | -0.5933 | -0.2233 | 0.3616 | 0.089 | 0.1623 | 0.4537 | 0.0797 | 0.197 | 38.8135 | 2.9431 | 1.4823 | 4 | 2.1897 | -0.3415 | -1.2485 | 0.7238 | -0.7111 | 1.3212 | -0.0526 | 0.3674 | -0.095 | -0.0351 | -0.0254 | -0.052 | -0.0212 | -0.3289 | 0.0679 | 0.1461 | -0.0106 | 0.0007 | 0.1737 | -0.0118 | 0.1176 | 28.2342 | -1.13 | 16.3162 | 5 | 0.7158 | -0.4806 | 0.7956 | 0.3375 | 0.2735 | -1.7569 | 0.1548 | 1.0943 | 0.0552 | -0.5744 | -0.2448 | -0.1718 | -0.0443 | -0.5635 | 0.1111 | 0.4662 | 0.017 | 0.1928 | 0.6279 | -0.0725 | 0.3657 | 45.424 | -2.7221 | -2.6553 | 6 | 2.8963 | -0.3927 | 1.2622 | 3.2929 | 0.3348 | 0.6197 | -0.1225 | -0.2139 | -0.8982 | -0.6566 | 0.3085 | -0.2994 | 0.1222 | 0.0157 | -0.1464 | 0.4748 | 0.0214 | 0.0357 | 0.2949 | -0.0826 | 0.5738 | 25.6577 | -14.7824 | 21.409 | 7 | 2.0795 | 0.4103 | 0.4028 | 0.7971 | -0.8047 | -0.5647 | -0.1557 | 0.7694 | 0.0124 | -0.2653 | 0.1083 | -0.081 | 0.0929 | 0.1972 | 0.0091 | 0.1492 | -0.0133 | -0.0095 | 0.2499 | -0.0028 | 0.0931 | 15.265 | -3.9934 | 30.2914 | 8 | 0.2626 | -0.2302 | 0.5969 | 0.7656 | 0.1047 | -0.7726 | 0.2249 | 0.1272 | 0.2644 | -0.0659 | 0.2148 | 0.3716 | 0.0094 | -0.0954 | -0.2835 | 0.4422 | -0.1764 | -0.1698 | 0.6906 | 0.3465 | 0.5808 | 10.3932 | 10.0691 | 22.9242 | 9 | 3.1734 | 0.0679 | 2.056 | 3.4008 | 0.0386 | -2.2019 | -0.0455 | 1.2687 | 0.0915 | -0.7436 | 0.0097 | 0.0435 | -0.0129 | 0.4197 | 0.0189 | 0.2158 | 0.004 | 0.0144 | 0.4348 | -0.0287 | 0.0919 | 7.3163 | -4.4631 | 19.8039 | 10 | 1.7705 | 0.2919 | 0.2915 | 0.243 | 0.5613 | 0.7869 | -0.1185 | 0.0769 | 0.0565 | -0.0097 | -0.0097 | 0.0709 | -0.0602 | 0.0366 | 0.1099 | 0.1281 | -0.0091 | -0.0101 | 0.1286 | 0.0144 | 0.1691 | 9.0144 | 1.1101 | 36.9812 | 11 | 3.2626 | -0.2502 | 1.7702 | -0.451 | -0.0918 | 1.8244 | 0.1666 | 0.4293 | -0.3466 | -0.0713 | -0.1322 | 0.0615 | -0.1833 | 0.1232 | -0.0193 | 0.3825 | 0.0169 | -0.0524 | 0.6217 | -0.1736 | 0.3391 | -1.2096 | -8.2294 | 14.85 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | (SEGID A AND RESID 1:15)1 - 15 | 2 | X-RAY DIFFRACTION | 2 | (SEGID A AND RESID 16:24)16 - 24 | 3 | X-RAY DIFFRACTION | 3 | (SEGID A AND RESID 25:42)25 - 42 | 4 | X-RAY DIFFRACTION | 4 | (SEGID A AND (RESID 43:86 OR RESID 98:124))0 | 5 | X-RAY DIFFRACTION | 5 | (SEGID A AND RESID 87:97)87 - 97 | 6 | X-RAY DIFFRACTION | 6 | (SEGID A AND RESID 125:134)125 - 134 | 7 | X-RAY DIFFRACTION | 7 | (SEGID A AND RESID 135:146)135 - 146 | 8 | X-RAY DIFFRACTION | 8 | (SEGID A AND RESID 147:155)147 - 155 | 9 | X-RAY DIFFRACTION | 9 | (SEGID A AND RESID 156:172)156 - 172 | 10 | X-RAY DIFFRACTION | 10 | (SEGID A AND (RESID 173:220 OR RESID 228:256))0 | 11 | X-RAY DIFFRACTION | 11 | (SEGID A AND RESID 221:227)221 - 227 | | | | | | | | | | | |
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