ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.7.1_743精密化 | HKL-3000 | | データ削減 | HKL-3000 | | 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: 分子置換 開始モデル: 5FFZ 解像度: 1.751→29.987 Å / SU ML: 0.49 / 交差検証法: FREE R-VALUE / σ(F): 2.01 / 位相誤差: 23.19 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.226 | 1997 | 6.69 % |
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Rwork | 0.1872 | - | - |
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obs | 0.1899 | 29846 | 99.12 % |
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溶媒の処理 | 減衰半径: 1.06 Å / VDWプローブ半径: 1.3 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 63.883 Å2 / ksol: 0.433 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- | -2.3334 Å2 | 0 Å2 | -0 Å2 |
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2- | - | -2.3334 Å2 | 0 Å2 |
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3- | - | - | 4.6668 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.751→29.987 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2282 | 0 | 0 | 138 | 2420 |
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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 | 2561 | X-RAY DIFFRACTION | f_angle_d0.966 | 3486 | X-RAY DIFFRACTION | f_dihedral_angle_d13.342 | 1001 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 385 | X-RAY DIFFRACTION | f_plane_restr0.004 | 464 | | | | | |
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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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1.7513-1.7951 | 0.3956 | 144 | 0.3282 | 2000 | X-RAY DIFFRACTION | 100 | 1.7951-1.8436 | 0.3631 | 146 | 0.2783 | 2014 | X-RAY DIFFRACTION | 100 | 1.8436-1.8979 | 0.2408 | 141 | 0.2274 | 1963 | X-RAY DIFFRACTION | 100 | 1.8979-1.9591 | 0.2595 | 142 | 0.2095 | 2033 | X-RAY DIFFRACTION | 100 | 1.9591-2.0291 | 0.2649 | 140 | 0.221 | 1997 | X-RAY DIFFRACTION | 100 | 2.0291-2.1103 | 0.2579 | 146 | 0.2124 | 2027 | X-RAY DIFFRACTION | 100 | 2.1103-2.2063 | 0.2046 | 144 | 0.2017 | 1990 | X-RAY DIFFRACTION | 100 | 2.2063-2.3226 | 0.241 | 146 | 0.1943 | 2027 | X-RAY DIFFRACTION | 100 | 2.3226-2.4681 | 0.219 | 145 | 0.2137 | 2002 | X-RAY DIFFRACTION | 100 | 2.4681-2.6585 | 0.2388 | 142 | 0.1976 | 2014 | X-RAY DIFFRACTION | 100 | 2.6585-2.9259 | 0.2665 | 147 | 0.1959 | 2009 | X-RAY DIFFRACTION | 100 | 2.9259-3.3488 | 0.2273 | 141 | 0.1854 | 2002 | X-RAY DIFFRACTION | 100 | 3.3488-4.2172 | 0.1779 | 141 | 0.1545 | 2014 | X-RAY DIFFRACTION | 100 | 4.2172-29.9916 | 0.2314 | 132 | 0.1843 | 1757 | X-RAY DIFFRACTION | 88 |
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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 | 5.4562 | 5.3166 | -3.164 | 4.734 | -4.1829 | 6.1048 | 0.1811 | -0.5258 | -1.0172 | 0.3111 | -0.4636 | -1.2973 | 0.2606 | 0.3615 | 0.3255 | 0.3043 | -0.0455 | -0.1415 | 0.363 | 0.0406 | 0.4837 | 34.0036 | 14.174 | -21.8589 | 2 | 2.733 | -1.246 | -0.2959 | 9.0255 | -3.9775 | 7.4228 | 0.3445 | 0.3486 | -0.2065 | -0.1414 | -0.2746 | -0.1876 | -0.2005 | 0.3633 | -0.0677 | 0.3814 | -0.0545 | 0.0001 | 0.2277 | -0.0424 | 0.3627 | 16.463 | -5.1472 | -23.3395 | 3 | 8.4803 | 1.5016 | -2.1318 | 4.6757 | 3.615 | 7.4249 | 0.4186 | 0.5671 | -0.1538 | -0.3975 | 0.2398 | -0.153 | -0.2261 | 0.2072 | -0.6253 | 0.4003 | 0.0071 | 0.0708 | 0.2316 | -0.008 | 0.4328 | 16.0351 | -13.7827 | -28.8977 | 4 | 2.2534 | 2.9394 | -0.1366 | 8.6571 | -0.7305 | 0.1596 | 0.1974 | -0.0722 | -0.1303 | 0.7525 | -0.1227 | 0.0409 | 0.0479 | 0.0858 | -0.0409 | 0.3753 | -0.005 | 0.0755 | 0.2817 | -0.0297 | 0.1844 | 10.8914 | -4.2742 | -19.29 | 5 | 4.4183 | -3.0799 | -4.0061 | 7.301 | -0.7214 | 9.4404 | 0.1918 | 0.6759 | -0.1189 | -0.1273 | -0.1902 | 0.2632 | -0.4895 | -0.4561 | 0.0116 | 0.3102 | -0.04 | -0.0604 | 0.3976 | -0.0391 | 0.3409 | 22.0768 | 22.6101 | -30.8164 | 6 | 3.8264 | 1.0774 | -3.9115 | 1.0426 | 0.2038 | 5.9127 | -0.3172 | 0.3188 | -1.2457 | -0.2116 | 0.1151 | -0.2038 | 0.395 | 0.1453 | 0.2917 | 0.2931 | -0.0542 | -0.0365 | 0.3468 | -0.1112 | 0.4697 | 31.0973 | 12.3463 | -33.7121 | 7 | 7.7875 | 0.2259 | -1.0062 | 7.1753 | -0.9894 | 8.3239 | 0.0361 | 0.1428 | -0.1005 | 0.4239 | 0.2003 | -0.1364 | 0.0141 | -0.3374 | -0.1966 | 0.1924 | 0.0448 | -0.01 | 0.4026 | 0.0096 | 0.3446 | 56.3342 | 18.4399 | -32.1716 | 8 | 6.8774 | 0.2243 | 1.3301 | 8.321 | -1.1011 | 3.4332 | 0.5271 | -0.3206 | -0.2508 | 0.7302 | 0.1892 | -0.1835 | -0.0931 | -0.3662 | -0.7444 | 0.3116 | 0.057 | 0.0298 | 0.3755 | 0.0887 | 0.4446 | 63.3437 | 13.789 | -26.5642 | 9 | 5.0891 | -1.5122 | -1.6207 | 0.4456 | 0.1561 | -0.0717 | 0.1392 | 0.9716 | 0.1762 | -0.0791 | -0.1849 | -0.0592 | 0.0744 | 0.0063 | 0.0756 | 0.3188 | 0.0406 | -0.005 | 0.4295 | 0.0691 | 0.2604 | 58.0138 | 22.5778 | -36.6706 | 10 | 7.5967 | 2.0065 | -2.8452 | 9.929 | -5.0291 | 9.4499 | 0.0912 | 0.1197 | 0.5249 | 0.7497 | -0.2306 | -0.1524 | -0.8084 | -0.1644 | 0.1481 | 0.322 | -0.0204 | -0.0583 | 0.3531 | -0.0598 | 0.3467 | 29.6005 | 26.8197 | -25.2098 |
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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 (resseq -1:26) | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 27:46)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 47:73)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 74:118)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 119:139)6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resseq -1:26) | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resseq 27:46)8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resseq 47:73)9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resseq 74:118)10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resseq 119:139) | | | | | | | |
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