ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.7.3_928)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB Entry 3B06 解像度: 2.304→35.494 Å / SU ML: 0.25 / σ(F): 1.97 / 位相誤差: 21.76 / 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 | 0.2156 | 1825 | 5.14 % | Random |
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Rwork | 0.1747 | - | - | - |
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obs | 0.1767 | 35538 | 99.72 % | - |
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all | - | 35538 | - | - |
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溶媒の処理 | 減衰半径: 0.98 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 32.889 Å2 / ksol: 0.326 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- | -0.7047 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -0.7047 Å2 | 0 Å2 |
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3- | - | - | 1.4093 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.304→35.494 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3478 | 0 | 0 | 191 | 3669 |
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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 | 3558 | X-RAY DIFFRACTION | f_angle_d0.98 | 4784 | X-RAY DIFFRACTION | f_dihedral_angle_d14.288 | 1354 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 480 | X-RAY DIFFRACTION | f_plane_restr0.004 | 644 | | | | | |
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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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2.3036-2.3659 | 0.2308 | 140 | 0.2036 | 2616 | X-RAY DIFFRACTION | 100 | 2.3659-2.4355 | 0.2844 | 134 | 0.2004 | 2583 | X-RAY DIFFRACTION | 100 | 2.4355-2.5141 | 0.2116 | 144 | 0.1877 | 2590 | X-RAY DIFFRACTION | 100 | 2.5141-2.6039 | 0.2196 | 140 | 0.1887 | 2582 | X-RAY DIFFRACTION | 100 | 2.6039-2.7081 | 0.2162 | 145 | 0.1923 | 2588 | X-RAY DIFFRACTION | 100 | 2.7081-2.8313 | 0.2435 | 151 | 0.197 | 2577 | X-RAY DIFFRACTION | 100 | 2.8313-2.9805 | 0.2459 | 129 | 0.1989 | 2612 | X-RAY DIFFRACTION | 100 | 2.9805-3.1672 | 0.2636 | 142 | 0.2062 | 2589 | X-RAY DIFFRACTION | 100 | 3.1672-3.4115 | 0.236 | 152 | 0.1819 | 2604 | X-RAY DIFFRACTION | 100 | 3.4115-3.7545 | 0.2036 | 144 | 0.1798 | 2597 | X-RAY DIFFRACTION | 100 | 3.7545-4.297 | 0.1932 | 137 | 0.1557 | 2586 | X-RAY DIFFRACTION | 100 | 4.297-5.4106 | 0.1862 | 132 | 0.1341 | 2613 | X-RAY DIFFRACTION | 100 | 5.4106-35.4987 | 0.2023 | 135 | 0.1752 | 2576 | 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 | 6.8123 | -1.2643 | -1.7044 | 1.8621 | 0.6334 | 1.2347 | -0.0188 | 0.3083 | -0.502 | -0.0952 | -0.0592 | -0.0706 | 0.1145 | -0.0859 | 0.0892 | 0.0796 | -0.0722 | 0.0265 | 0.606 | -0.0894 | 0.3215 | 15.3209 | -35.157 | -9.4695 | 2 | 1.2874 | 1.6817 | 1.1374 | 4.0998 | 4.0832 | 5.7781 | 0.1799 | -0.1723 | -0.0813 | 0.681 | -0.2161 | -0.0076 | 0.3318 | -0.3728 | -0.0165 | 0.1976 | -0.0772 | 0.0392 | 0.4243 | 0.0394 | 0.3287 | 0.5924 | -26.6617 | 10.7051 | 3 | 4.1656 | -2.1253 | 0.7868 | 4.6297 | 0.0693 | 1.4049 | 0.0262 | 0.1855 | -0.1534 | 0.0803 | -0.1606 | 0.2332 | 0.0446 | -0.0766 | 0.1255 | 0.1437 | -0.0361 | 0.0207 | 0.4635 | 0.0214 | 0.2115 | 6.2074 | -26.7819 | 0.4752 | 4 | 2.6845 | -3.6734 | -2.1772 | 6.3619 | 4.4124 | 8.6752 | 0.2445 | 0.3354 | 0.2132 | 0.0168 | -0.4724 | -0.354 | -0.6186 | -0.4841 | 0.1953 | 0.2207 | -0.0635 | -0.0385 | 0.3912 | 0.0332 | 0.3331 | 6.9097 | -13.9345 | 5.936 | 5 | 5.5956 | -3.5481 | 0.2885 | 5.4997 | 0.0468 | 1.2359 | 0.0228 | 0.2147 | -0.0702 | -0.0452 | 0.0288 | -0.039 | -0.1622 | 0.1243 | -0.0675 | 0.1666 | -0.0594 | 0.0169 | 0.4864 | 0.0265 | 0.1747 | 12.8471 | -25.9933 | -6.9919 | 6 | 6.7393 | 3.6257 | 5.748 | 6.8569 | 0.7727 | 6.3143 | 0.1869 | -0.6705 | 0.0336 | 0.9653 | 0.3399 | -1.2111 | -0.54 | 0.8211 | -0.4502 | 0.3587 | -0.0936 | -0.09 | 0.8332 | -0.164 | 0.413 | 24.1333 | -21.4803 | 2.9119 | 7 | 4.3419 | -0.5574 | -1.1367 | 8.8942 | 2.9084 | 5.4713 | 0.1467 | -0.2656 | 0.0075 | 0.0485 | 0.0074 | -0.9573 | -0.6159 | 0.625 | -0.187 | 0.2069 | -0.1028 | 0.0178 | 0.6066 | 0.0215 | 0.3036 | 25.4887 | -22.296 | -6.4228 | 8 | 1.7267 | 1.948 | -0.3804 | 7.1463 | -1.8599 | 1.4633 | 0.147 | -0.1037 | -0.2423 | 0.3628 | -0.2849 | -0.3728 | -0.073 | 0.2392 | 0.0859 | 0.4 | -0.3712 | -0.0688 | 0.2259 | 0.1172 | 0.3037 | 22.7946 | -30.8029 | 35.996 | 9 | 8.6228 | -4.761 | 5.6235 | 2.7405 | -3.7245 | 7.1427 | 0.2069 | 0.8814 | -0.1504 | -0.1551 | -0.1514 | -0.0403 | -0.1378 | 0.5091 | -0.0492 | 0.334 | -0.1598 | 0.054 | 0.3269 | 0.0256 | 0.3135 | 22.7811 | -13.8539 | 15.922 | 10 | 3.1307 | -0.8386 | 0.2023 | 4.7092 | 0.297 | 1.8081 | -0.0069 | 0.0697 | 0.083 | 0.1562 | -0.0662 | -0.3008 | -0.0771 | 0.092 | 0.0894 | 0.3274 | -0.1551 | 0.012 | 0.2462 | -0.0102 | 0.2118 | 20.0835 | -18.7709 | 26.1765 | 11 | 6.8669 | -6.5344 | 3.9673 | 7.228 | -3.7177 | 7.0136 | -0.2305 | -0.0679 | -0.1944 | 0.2795 | 0.0862 | 0.2206 | -0.5457 | -0.3301 | 0.1231 | 0.2759 | -0.132 | 0.0051 | 0.2985 | -0.0433 | 0.2641 | 8.665 | -12.9178 | 20.8074 | 12 | 2.2946 | -1.2529 | -0.0721 | 5.5959 | -0.418 | 1.408 | 0.0186 | -0.1311 | -0.0732 | 0.2593 | -0.0369 | 0.0781 | -0.0294 | -0.1313 | 0.0207 | 0.3638 | -0.1802 | 0.0137 | 0.2968 | 0.0067 | 0.2234 | 16.1274 | -24.0814 | 33.6807 | 13 | 2.4536 | 0.3673 | 3.6544 | 1.5125 | 2.1632 | 7.2438 | 0.573 | 0.1226 | -0.5089 | -0.5878 | -0.0299 | 0.8401 | 0.4098 | -0.7379 | -0.372 | 0.5764 | -0.2154 | -0.1577 | 0.5068 | -0.0101 | 0.4936 | 6.5591 | -31.6613 | 23.5906 | 14 | 2.4882 | -3.2376 | 2.3578 | 5.4602 | -2.403 | 2.7136 | 0.119 | 0.0515 | -0.4243 | 0.0226 | 0.0231 | 0.6265 | 0.3802 | -0.8091 | -0.1233 | 0.4552 | -0.2303 | 0.0048 | 0.4439 | 0.0064 | 0.3201 | 6.613 | -33.2277 | 33.0945 |
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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 28:60)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 61:91)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 92:138)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 139:158)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 159:209)6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 210:222)7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resseq 223:241)8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resseq 28:60)9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resseq 61:91)10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resseq 92:138)11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resseq 139:158)12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resseq 159:209)13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resseq 210:222)14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resseq 223:241) | | | | | | | | | | | | | |
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