ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.6.1_357)精密化 | HKL-2000 | | データ削減 | SCALEPACK | | 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: SAD/SIR / 解像度: 1.793→26.518 Å / SU ML: 0.22 / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 0.04 / 位相誤差: 20.83 / 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 | 0.2183 | 1892 | 4.1 % | random |
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Rwork | 0.1871 | - | - | - |
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obs | 0.1884 | 46106 | 88.94 % | - |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 45.303 Å2 / ksol: 0.352 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.5589 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -1.63 Å2 | -0 Å2 |
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3- | - | - | 3.1889 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.22 Å / Luzzati sigma a obs: 0.19 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.793→26.518 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3708 | 0 | 0 | 378 | 4086 |
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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_d0.007 | 3788 | X-RAY DIFFRACTION | f_angle_d1.037 | 5134 | X-RAY DIFFRACTION | f_dihedral_angle_d13.562 | 1395 | X-RAY DIFFRACTION | f_chiral_restr0.064 | 605 | X-RAY DIFFRACTION | f_plane_restr0.005 | 669 | | | | | |
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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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1.7934-1.8383 | 0.2593 | 85 | 0.2259 | 2119 | X-RAY DIFFRACTION | 60 | 1.8383-1.8879 | 0.2537 | 105 | 0.2147 | 2446 | X-RAY DIFFRACTION | 70 | 1.8879-1.9435 | 0.2571 | 113 | 0.204 | 2524 | X-RAY DIFFRACTION | 73 | 1.9435-2.0062 | 0.2201 | 126 | 0.2035 | 2884 | X-RAY DIFFRACTION | 82 | 2.0062-2.0779 | 0.2429 | 135 | 0.2006 | 3051 | X-RAY DIFFRACTION | 87 | 2.0779-2.161 | 0.2245 | 144 | 0.1868 | 3246 | X-RAY DIFFRACTION | 92 | 2.161-2.2593 | 0.2291 | 137 | 0.1755 | 3315 | X-RAY DIFFRACTION | 94 | 2.2593-2.3784 | 0.2121 | 141 | 0.1764 | 3366 | X-RAY DIFFRACTION | 96 | 2.3784-2.5273 | 0.2453 | 145 | 0.1854 | 3414 | X-RAY DIFFRACTION | 96 | 2.5273-2.7222 | 0.223 | 144 | 0.1883 | 3471 | X-RAY DIFFRACTION | 98 | 2.7222-2.9958 | 0.2304 | 151 | 0.1937 | 3518 | X-RAY DIFFRACTION | 99 | 2.9958-3.4286 | 0.2247 | 155 | 0.1873 | 3585 | X-RAY DIFFRACTION | 100 | 3.4286-4.3166 | 0.1807 | 155 | 0.1622 | 3609 | X-RAY DIFFRACTION | 100 | 4.3166-26.521 | 0.2039 | 156 | 0.189 | 3666 | X-RAY DIFFRACTION | 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 | 0.9971 | -1.0485 | 0.0437 | 1.2392 | 0.2197 | 0.4171 | 0.053 | 0.1731 | 0.302 | 0.1322 | 0.0563 | -0.3011 | -0.0722 | 0.062 | -0 | 0.0968 | -0.0287 | -0.0143 | 0.1811 | -0.038 | 0.1804 | -26.1333 | 40.5291 | 38.9088 | 2 | 0.4115 | 0.0627 | -0.0802 | 0.3711 | -0.2943 | 0.3711 | -0.0082 | 0.0887 | -0.3888 | 0.5506 | 0.2646 | -0.7347 | 0.0113 | 0.2508 | -0.0001 | 0.175 | 0.0371 | -0.064 | 0.2479 | -0.0414 | 0.2704 | -23.4833 | 31.8858 | 40.3728 | 3 | 0.5935 | -0.8129 | 0.7808 | 1.4981 | -0.2342 | 1.0349 | 0.2633 | 0.3094 | -0.4802 | -0.1096 | -0.0456 | 0.076 | 0.1141 | 0.1494 | 0.0036 | 0.0948 | 0.0125 | 0.0299 | 0.1926 | -0.0364 | 0.0856 | -38.1807 | 32.4269 | 26.1271 | 4 | 1.985 | -0.0527 | -0.4923 | 2.6038 | 0.8972 | 1.4977 | 0.0286 | 0.028 | 0.0155 | -0.3377 | -0.1823 | 0.3556 | -0.3927 | -0.0953 | -0.0007 | 0.2203 | 0.0442 | -0.0092 | 0.0666 | -0.042 | 0.1765 | -55.72 | 42.1038 | 4.5625 | 5 | 0.8871 | 0.6237 | -0.6845 | 1.825 | 1.0418 | 2.4019 | 0.1084 | 0.0098 | 0.2799 | -0.5554 | -0.1859 | 0.2915 | -0.5364 | -0.0717 | 0.0004 | 0.3277 | 0.0617 | -0.0336 | 0.1082 | -0.0183 | 0.2549 | -54.4466 | 48.7669 | 7.216 | 6 | 0.7607 | 0.0962 | 0.1271 | 0.8269 | 0.222 | 0.5622 | -0.1443 | -0.7705 | 0.6678 | 0.287 | -0.0845 | -0.3517 | -0.4851 | 0.097 | 0.0109 | 0.2948 | 0.0239 | -0.0028 | 0.1137 | -0.0915 | 0.3137 | -51.1768 | 50.462 | 18.115 | 7 | 1.6425 | 0.3845 | -0.8773 | 1.7739 | -0.3513 | 1.5882 | 0.0133 | 0.168 | -0.1358 | 0.0708 | -0.0418 | 0.0401 | 0.1279 | -0.2199 | 0.0001 | 0.0575 | -0.0079 | -0.0151 | 0.1078 | -0.021 | 0.1437 | -41.02 | 29.403 | 36.1806 | 8 | 2.3032 | 1.2309 | 0.5492 | 1.9077 | 0.8058 | 1.0859 | 0.1221 | -0.1679 | 0.0573 | 0.0974 | -0.0788 | -0.0647 | -0.1849 | 0.1621 | 0.0099 | 0.151 | -0.0278 | -0.0154 | 0.135 | -0.0182 | 0.0989 | -8.2884 | 20.9081 | 19.9649 | 9 | 0.122 | -0.1153 | 0.1738 | 1.0898 | 0.4224 | 0.9299 | -0.0146 | 0.1296 | 0.0555 | -0.2636 | -0.0361 | 0.1425 | -0.1216 | 0.1034 | -0.0002 | 0.1774 | -0.0226 | -0.0127 | 0.164 | -0.0213 | 0.066 | -13.4802 | 16.5878 | 3.7963 | 10 | 0.574 | 0.3385 | 0.5428 | 0.4428 | -0.0173 | 0.9394 | 0.1867 | 0.1284 | -0.3866 | -0.1529 | -0.0274 | -0.1605 | 0.2035 | 0.1793 | 0.0018 | 0.1353 | 0.0298 | -0.0207 | 0.1439 | -0.0474 | 0.0821 | -11.5366 | 6.956 | 5.6821 | 11 | 0.9372 | 1.0284 | 0.3284 | 1.2164 | -0.0806 | 1.6359 | 0.0684 | 0.1423 | -0.1103 | -0.1088 | -0.1158 | -0.1106 | -0.0372 | 0.1007 | -0.0001 | 0.0792 | 0.0134 | -0.0098 | 0.1083 | -0.0075 | 0.0392 | -10.4632 | 14.0899 | 15.5977 | 12 | 0.8426 | 0.4368 | 0.2879 | 1.0156 | -0.5697 | 0.7047 | 0.0635 | -0.3579 | -0.1607 | 0.1478 | 0 | 0.2245 | 0.1049 | -0.0237 | 0.0105 | 0.1422 | -0.0191 | 0.0172 | 0.1329 | 0.0022 | 0.0842 | -16.537 | 11.6061 | 23.3744 |
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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 22:56)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 57:77)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 78:111)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 112:195)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 196:244)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 245:271)7 | X-RAY DIFFRACTION | 7 | (chain B and resid 23:100)8 | X-RAY DIFFRACTION | 8 | (chain B and resid 101:145)9 | X-RAY DIFFRACTION | 9 | (chain B and resid 146:181)10 | X-RAY DIFFRACTION | 10 | (chain B and resid 182:214)11 | X-RAY DIFFRACTION | 11 | (chain B and resid 215:244)12 | X-RAY DIFFRACTION | 12 | (chain B and resid 245:272) | | | | | | | | | | | |
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