ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.14 | 精密化 | PROTEUM PLUS | | データ削減 | PROTEUM PLUS | | 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: 2.15→28.704 Å / SU ML: 0.24 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 23.56 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2278 | 1927 | 5.83 % |
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Rwork | 0.1948 | - | - |
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obs | 0.1967 | 33074 | 99.91 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 2.15→28.704 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4730 | 0 | 6 | 362 | 5098 |
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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 | 4858 | X-RAY DIFFRACTION | f_angle_d0.682 | 6590 | X-RAY DIFFRACTION | f_dihedral_angle_d10.395 | 2901 | X-RAY DIFFRACTION | f_chiral_restr0.041 | 712 | X-RAY DIFFRACTION | f_plane_restr0.003 | 876 | | | | | |
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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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2.15-2.2038 | 0.3146 | 136 | 0.2668 | 2192 | X-RAY DIFFRACTION | 100 | 2.2038-2.2633 | 0.3291 | 137 | 0.2516 | 2210 | X-RAY DIFFRACTION | 100 | 2.2633-2.3299 | 0.2339 | 137 | 0.2487 | 2207 | X-RAY DIFFRACTION | 100 | 2.3299-2.4051 | 0.2997 | 137 | 0.2417 | 2218 | X-RAY DIFFRACTION | 100 | 2.4051-2.491 | 0.2734 | 137 | 0.2322 | 2228 | X-RAY DIFFRACTION | 100 | 2.491-2.5906 | 0.2793 | 135 | 0.2285 | 2174 | X-RAY DIFFRACTION | 100 | 2.5906-2.7085 | 0.2752 | 137 | 0.2237 | 2214 | X-RAY DIFFRACTION | 100 | 2.7085-2.8511 | 0.2398 | 138 | 0.2193 | 2215 | X-RAY DIFFRACTION | 100 | 2.8511-3.0296 | 0.2654 | 137 | 0.2105 | 2223 | X-RAY DIFFRACTION | 100 | 3.0296-3.2632 | 0.2283 | 137 | 0.2037 | 2223 | X-RAY DIFFRACTION | 100 | 3.2632-3.591 | 0.2206 | 139 | 0.1867 | 2246 | X-RAY DIFFRACTION | 100 | 3.591-4.1094 | 0.1994 | 138 | 0.1653 | 2227 | X-RAY DIFFRACTION | 100 | 4.1094-5.1724 | 0.1742 | 140 | 0.1507 | 2268 | X-RAY DIFFRACTION | 100 | 5.1724-28.704 | 0.1886 | 142 | 0.1665 | 2302 | 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 | 2.4555 | 0.901 | 0.5454 | 1.7171 | -0.1129 | 1.6007 | -0.1617 | 0.5345 | 1.0308 | -0.2003 | 0.2698 | 0.622 | 0.0359 | -0.2198 | -0.0842 | 0.3101 | -0.1913 | -0.0244 | 0.4215 | 0.1833 | 0.5025 | 6.5274 | 12.8166 | 12.6542 | 2 | 2.4061 | 1.4009 | -0.2466 | 1.5244 | -0.0502 | 1.3348 | -0.0882 | 0.2224 | 0.4326 | 0.0222 | 0.1235 | 0.407 | 0.1006 | -0.196 | 0.0576 | 0.2768 | -0.1861 | -0.0059 | 0.3486 | 0.044 | 0.3227 | 1.4555 | 1.1649 | 16.231 | 3 | 1.3867 | 0.7832 | 0.9515 | 0.5439 | -0.0765 | 5.0167 | -0.0895 | 0.1818 | -0.0662 | -0.1441 | 0.2771 | -0.1437 | 0.232 | 0.0956 | -0.1125 | 0.2399 | -0.0417 | 0.0087 | 0.2314 | -0.0323 | 0.2019 | 11.7616 | -3.3973 | 31.0902 | 4 | 2.0635 | 0.5972 | 0.9884 | 1.7641 | -0.611 | 1.6992 | -0.0327 | -0.0219 | 0.3455 | 0.1978 | -0.0803 | 0.0829 | -0.4184 | 0.1017 | -0.0299 | 0.2429 | -0.1044 | 0.0147 | 0.152 | 0.002 | 0.2504 | 36.7094 | 32.6449 | 13.0362 | 5 | 0.4797 | 0.6818 | 0.4653 | 1.3203 | -0.1273 | 2.3849 | 0.095 | 0.0508 | -0.0241 | 0.1364 | -0.0626 | -0.1042 | 0.1218 | 0.2548 | -0.0061 | 0.1424 | -0.0466 | 0.0127 | 0.1766 | -0.0015 | 0.2192 | 38.9604 | 20.2693 | 15.3387 | 6 | 1.2485 | 0.6495 | 0.7872 | 1.6607 | 0.6768 | 4.8188 | -0.1179 | 0.1845 | -0.0289 | -0.0833 | 0.2946 | -0.0839 | -0.0332 | 0.9163 | -0.1022 | 0.2026 | -0.0491 | 0.0203 | 0.3055 | -0.0342 | 0.1673 | 42.4513 | 20.3616 | 36.0581 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 6 through 59 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 60 through 161 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 162 through 314 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 3 through 111 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 112 through 188 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 189 through 314 ) | | | | | |
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