ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データスケーリング | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.15 | データ抽出 | HKL-2000 | | データ削減 | PHASER | | 位相決定 | |
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精密化 | 解像度: 1.37→33.3 Å / SU ML: 0.12 / 交差検証法: FREE R-VALUE / σ(F): 1.4 / 位相誤差: 19.05 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1914 | 1478 | 5.06 % |
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Rwork | 0.1636 | 27738 | - |
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obs | 0.1651 | 29216 | 99.68 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 88.7 Å2 / Biso mean: 18.5485 Å2 / Biso min: 4.62 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.37→33.3 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1170 | 0 | 43 | 194 | 1407 |
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Biso mean | - | - | 23.12 | 28.95 | - |
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残基数 | - | - | - | - | 154 |
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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_d0.006 | 1256 | X-RAY DIFFRACTION | f_angle_d1.082 | 1691 | X-RAY DIFFRACTION | f_chiral_restr0.041 | 184 | X-RAY DIFFRACTION | f_plane_restr0.004 | 220 | X-RAY DIFFRACTION | f_dihedral_angle_d15.926 | 458 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.369-1.4131 | 0.227 | 128 | 0.227 | 2484 | X-RAY DIFFRACTION | 99 | 1.4131-1.4637 | 0.2535 | 133 | 0.2015 | 2514 | X-RAY DIFFRACTION | 100 | 1.4637-1.5223 | 0.2239 | 139 | 0.1876 | 2510 | X-RAY DIFFRACTION | 100 | 1.5223-1.5915 | 0.2184 | 132 | 0.1675 | 2500 | X-RAY DIFFRACTION | 100 | 1.5915-1.6754 | 0.1739 | 130 | 0.169 | 2529 | X-RAY DIFFRACTION | 100 | 1.6754-1.7804 | 0.1998 | 134 | 0.1673 | 2535 | X-RAY DIFFRACTION | 100 | 1.7804-1.9179 | 0.1871 | 133 | 0.1682 | 2541 | X-RAY DIFFRACTION | 100 | 1.9179-2.1108 | 0.1796 | 137 | 0.1596 | 2508 | X-RAY DIFFRACTION | 100 | 2.1108-2.4162 | 0.193 | 142 | 0.1603 | 2536 | X-RAY DIFFRACTION | 100 | 2.4162-3.0438 | 0.2056 | 127 | 0.1755 | 2525 | X-RAY DIFFRACTION | 100 | 3.0438-33.3 | 0.1707 | 143 | 0.1386 | 2556 | X-RAY DIFFRACTION | 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 | 4.6825 | -2.4925 | -0.5638 | 8.1477 | -0.4448 | 4.4554 | 0.0913 | -0.102 | 0.0844 | 0.19 | -0.1176 | -0.1953 | -0.2456 | 0.1378 | 0.0252 | 0.1061 | 0.0032 | -0.0046 | 0.1425 | -0.021 | 0.0564 | -5.1396 | 10.2853 | 3.139 | 2 | 4.4338 | -1.2865 | -0.7039 | 6.7114 | 2.3461 | 6.608 | -0.07 | -0.2909 | -0.0667 | 0.192 | -0.0275 | 0.4548 | 0.0865 | -0.5941 | 0.1191 | 0.0748 | -0.0233 | 0.0127 | 0.1854 | 0.0189 | 0.0904 | -17.8556 | 5.1689 | -8.3609 | 3 | 1.7646 | 0.585 | -1.7584 | 3.0931 | 0.8344 | 3.087 | 0.0034 | 0.0301 | -0.0755 | 0.0852 | 0.055 | -0.1809 | 0.1089 | 0.2255 | -0.065 | 0.0642 | 0.0074 | -0.0152 | 0.0669 | 0.0134 | 0.0681 | -1.0082 | 7.7876 | -17.7425 | 4 | 7.2011 | 1.3161 | -2.7881 | 4.589 | -0.7053 | 6.3187 | -0.1216 | -0.1703 | -0.0691 | 0.0293 | -0.0038 | -0.2283 | 0.3028 | 0.1404 | 0.1115 | 0.1143 | 0.0111 | 0.0119 | 0.0233 | -0.0118 | 0.0772 | -5.5827 | -4.0676 | -14.6361 | 5 | 6.2855 | -0.945 | -3.4131 | 4.9991 | 2.0096 | 6.2296 | -0.182 | 0.1377 | -0.1579 | 0.1039 | -0.1562 | 0.0934 | 0.4392 | -0.3045 | 0.3298 | 0.0863 | -0.0047 | -0.0217 | 0.0446 | 0.0254 | 0.0294 | -7.8585 | -1.3261 | -3.5847 | 6 | 0.8852 | 0.4658 | -0.2233 | 0.8351 | 0.3461 | 2.4377 | -0.0745 | 0.0336 | -0.0591 | 0.0571 | 0.0218 | -0.0653 | 0.1697 | 0.0352 | 0.0601 | 0.0592 | 0.001 | 0.0046 | 0.0452 | -0.0067 | 0.0594 | -6.4061 | 2.9449 | -8.1202 | 7 | 3.6712 | -0.874 | 2.07 | 2.2847 | -1.3242 | 3.1974 | -0.0459 | -0.1505 | 0.0475 | 0.271 | 0.0249 | -0.2692 | -0.1008 | 0.3795 | 0.0456 | 0.0736 | 0.0087 | -0.0247 | 0.1142 | -0.004 | 0.0813 | 0.5186 | 7.9158 | -5.9664 | 8 | 1.3437 | -1.5153 | -1.5639 | 6.6221 | 3.7595 | 4.1812 | 0.0251 | 0.1762 | 0.1257 | -0.7313 | 0.1859 | -0.1055 | -0.387 | -0.1577 | -0.1631 | 0.0959 | 0.0182 | -0.0286 | 0.1188 | 0.0032 | 0.0496 | -10.6606 | 11.0765 | -22.9385 | 9 | 5.9112 | -4.0492 | -2.6799 | 3.8785 | 2.2479 | 3.1489 | -0.0738 | -0.2094 | 0.3569 | 0.1687 | 0.1802 | -0.1264 | -0.2674 | 0.0609 | -0.1388 | 0.1613 | -0.0054 | 0.0014 | 0.0657 | 0.0118 | 0.1181 | -7.129 | 19.3898 | -13.6033 |
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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 6 through 15 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 16 through 29 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 30 through 46 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 47 through 62 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 63 through 78 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 79 through 112 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 113 through 127 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 128 through 135 )A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 136 through 155 )A0 | | | | | | | | | | | | | | | | | | |
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