ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | データスケーリング | | PHASER | 2.5.6位相決定 | | PHENIX | dev_1659精密化 | | PDB_EXTRACT | 3.14 | データ抽出 | | XDS | | データ削減 | | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: used Balbes for initial refinement, Balbes uses pdb entry 2h0e 解像度: 1.7→32.594 Å / FOM work R set: 0.8961 / SU ML: 0.13 / σ(F): 1.37 / 位相誤差: 16.42 / 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 | 0.1778 | 1711 | 5.01 % | random |
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Rwork | 0.157 | - | - | - |
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obs | 0.158 | 34143 | 96.99 % | - |
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all | - | 35288 | - | - |
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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: 82.44 Å2 / Biso mean: 24.17 Å2 / Biso min: 8.36 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→32.594 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1818 | 0 | 16 | 237 | 2071 |
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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 | 1953 | X-RAY DIFFRACTION | f_angle_d1.189 | 2677 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 296 | X-RAY DIFFRACTION | f_plane_restr0.006 | 353 | X-RAY DIFFRACTION | f_dihedral_angle_d13.409 | 729 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.7-1.7501 | 0.1962 | 141 | 0.1804 | 2587 | 2728 | 95 | 1.7501-1.8065 | 0.2121 | 125 | 0.1711 | 2632 | 2757 | 96 | 1.8065-1.8711 | 0.1904 | 130 | 0.1639 | 2618 | 2748 | 96 | 1.8711-1.946 | 0.1769 | 128 | 0.1589 | 2651 | 2779 | 96 | 1.946-2.0346 | 0.1935 | 139 | 0.1568 | 2642 | 2781 | 96 | 2.0346-2.1418 | 0.1853 | 134 | 0.1545 | 2669 | 2803 | 97 | 2.1418-2.276 | 0.1972 | 152 | 0.1526 | 2657 | 2809 | 97 | 2.276-2.4517 | 0.1779 | 154 | 0.1548 | 2700 | 2854 | 97 | 2.4517-2.6983 | 0.1681 | 142 | 0.1653 | 2719 | 2861 | 98 | 2.6983-3.0885 | 0.1989 | 134 | 0.1662 | 2772 | 2906 | 98 | 3.0885-3.8901 | 0.1579 | 158 | 0.1466 | 2803 | 2961 | 98 | 3.8901-50 | 0.1689 | 174 | 0.1535 | 2982 | 3156 | 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 | 6.0046 | 6.062 | -5.1912 | 7.9974 | -6.6507 | 5.538 | -0.148 | 0.0441 | -0.4088 | -0.1454 | -0.0961 | -0.3039 | 0.1985 | 0.0457 | 0.2883 | 0.127 | 0.005 | -0.0049 | 0.1497 | 0.0081 | 0.1783 | -14.0303 | 23.766 | -3.6773 | 2 | 3.4049 | 0.3032 | -0.7821 | 2.5356 | -0.7976 | 2.4301 | 0.1066 | -0.1293 | 0.0815 | 0.0826 | -0.0804 | -0.0506 | -0.0165 | 0.0488 | -0.0147 | 0.0683 | -0.0015 | -0.0217 | 0.1266 | 0.0124 | 0.1141 | -11.0893 | 31.5782 | 0.1641 | 3 | 6.9376 | -0.0601 | -2.2246 | 3.0788 | -0.1664 | 2.8752 | -0.0351 | -0.9702 | -0.2173 | 0.5461 | -0.1073 | 0.3533 | -0.0109 | 0.051 | -0.0083 | 0.2317 | -0.0276 | 0.0223 | 0.3413 | 0.0129 | 0.156 | -15.8062 | 27.5848 | 12.3768 | 4 | 4.3587 | 0.1557 | -0.9717 | 3.1678 | -0.3797 | 3.3528 | -0.0203 | -0.1123 | -0.5444 | 0.0005 | -0.0866 | -0.2865 | 0.2414 | 0.2622 | 0.1655 | 0.1068 | -0.0037 | -0.0305 | 0.1348 | 0.0236 | 0.1609 | -8.4593 | 22.3327 | -1.1697 | 5 | 5.3957 | 3.2229 | -3.378 | 4.1396 | 0.6393 | 5.39 | -0.072 | -0.5756 | -0.6786 | 0.2958 | 0.0607 | -0.2755 | 0.4831 | 0.4276 | 0.0162 | 0.2321 | 0.0218 | 0.0077 | 0.2594 | 0.1208 | 0.2882 | -19.8704 | 15.0993 | 8.9879 | 6 | 4.5776 | 1.7936 | -1.4659 | 3.7145 | -1.4498 | 2.4726 | 0.1615 | -0.276 | 0.2845 | 0.2048 | -0.1453 | 0.0514 | -0.1497 | 0.2737 | -0.0733 | 0.0924 | -0.0046 | -0.0225 | 0.1454 | 0.0055 | 0.0843 | -12.3475 | 35.3286 | 2.356 | 7 | 2.7569 | -3.3963 | 0.1088 | 4.9699 | 0.0544 | 0.1758 | 0.0272 | -0.2041 | 0.8546 | -0.1838 | -0.0108 | -0.7919 | -0.5322 | 0.3532 | -0.322 | 0.1875 | -0.0552 | 0.0223 | 0.2342 | 0.0021 | 0.2944 | -10.2351 | 46.1669 | -1.5876 | 8 | 2.6485 | 1.0838 | -0.4931 | 6.0942 | -0.7137 | 2.2801 | 0.1163 | -0.2561 | -0.3986 | 0.2377 | -0.0904 | 0.0701 | 0.1877 | -0.0666 | -0.0036 | 0.0992 | 0.0001 | -0.0178 | 0.1451 | 0.0469 | 0.1415 | -23.0896 | 25.4496 | 3.5989 | 9 | 4.6403 | 4.3701 | -2.2455 | 4.7495 | -3.3773 | 3.4649 | -0.1547 | 0.2652 | -0.4325 | -0.4065 | 0.113 | -0.2344 | 0.3481 | -0.1703 | 0.0627 | 0.1235 | -0.0127 | -0.0081 | 0.119 | 0.0094 | 0.1584 | -18.1079 | 25.8344 | -4.7859 | 10 | 4.0539 | 2.8844 | -0.2116 | 7.9835 | -0.8004 | 2.5738 | 0.0072 | 0.1097 | -0.1182 | -0.2665 | -0.0401 | -0.0681 | 0.1433 | -0.0554 | -0.026 | 0.0776 | 0.0206 | -0.011 | 0.1251 | 0.0084 | 0.0999 | -19.5126 | 32.9794 | -7.2069 | 11 | 6.0214 | 4.4532 | 3.6653 | 4.9762 | 5.6895 | 7.4383 | -0.3233 | 0.3242 | 0.6645 | -0.3007 | 0.1396 | 0.3131 | -0.4919 | 0.1802 | 0.0668 | 0.1224 | 0.016 | -0.0107 | 0.1289 | 0.0364 | 0.1658 | -30.5853 | 47.5989 | -5.761 | 12 | 2.8954 | -0.259 | 0.692 | 2.5912 | 0.6142 | 4.0369 | 0.2402 | 0.2057 | -0.2963 | 0.1922 | 0.0986 | 0.0108 | 0.0579 | 0.1775 | -0.2347 | 0.069 | 0.0165 | 0.0246 | 0.1816 | -0.0127 | 0.1196 | -33.7449 | 40.3471 | -1.026 | 13 | 0.6517 | -0.3997 | 0.0864 | 0.6634 | -0.51 | 0.5121 | -0.0046 | -0.4088 | -0.0712 | 0.4223 | -0.0308 | -0.3359 | -0.0445 | 0.3415 | -0.0312 | 0.6472 | 0.0324 | -0.8121 | 1.1536 | 0.2198 | 0.388 | -19.2033 | 44.8628 | 15.9837 | 14 | 3.7399 | -1.065 | 5.2327 | 1.0606 | -1.7442 | 8.2947 | -0.2661 | -1.0484 | 0.5079 | 0.3801 | 0.0382 | -0.1134 | -0.4943 | -0.3658 | -0.0037 | 0.1972 | 0.0101 | 0.0232 | 0.3327 | -0.0904 | 0.1551 | -32.7943 | 46.7999 | 8.7957 | 15 | 6.0595 | 0.9537 | 2.4923 | 3.7024 | 0.953 | 6.0067 | -0.1097 | -0.0997 | 0.6847 | -0.019 | -0.0756 | 0.2516 | -0.3577 | -0.2974 | 0.1638 | 0.1096 | 0.0398 | 0.0324 | 0.1538 | 0.0002 | 0.1729 | -36.3649 | 49.5026 | -3.9621 | 16 | 4.8873 | -4.6011 | 1.6495 | 5.2855 | -0.3444 | 7.5235 | -0.0249 | -1.0092 | 1.0816 | 1.4744 | 0.1237 | 0.2903 | -0.4382 | -0.2844 | -0.0846 | 0.4522 | -0.078 | 0.0548 | 0.2498 | -0.1132 | 0.5213 | -24.6109 | 57.2264 | 5.9696 | 17 | 4.7863 | 4.2499 | 3.7306 | 4.0545 | 3.3234 | 3.1895 | 0.1315 | -0.3343 | -0.1858 | 0.0536 | -0.1071 | -0.1179 | -0.0253 | -0.2006 | 0.0078 | 0.1414 | 0.0091 | 0.0175 | 0.186 | -0.0092 | 0.1574 | -32.7691 | 37.2598 | 1.0072 | 18 | 2.5852 | 0.0541 | 0.3554 | 4.2958 | -0.6754 | 2.0142 | 0.0686 | -0.225 | 0.1422 | 0.2674 | -0.0373 | 0.1896 | -0.0172 | -0.0587 | -0.0006 | 0.0848 | 0.0231 | 0.0252 | 0.146 | -0.0125 | 0.0645 | -27.0102 | 37.3602 | 1.2343 | 19 | 5.9734 | 4.637 | 2.2768 | 3.8721 | 2.6425 | 3.6314 | -0.1071 | 0.2638 | 0.4386 | -0.2427 | 0.0174 | 0.1121 | -0.2684 | 0.0884 | 0.1082 | 0.0878 | 0.0095 | 0.0289 | 0.1351 | -0.0048 | 0.163 | -26.9297 | 43.8731 | -6.6873 | 20 | 2.9508 | 1.5354 | -0.1477 | 7.5539 | -0.1946 | 2.3173 | 0.1141 | 0.1418 | 0.1827 | -0.0288 | -0.0818 | 0.2203 | -0.1284 | -0.0575 | 0.0225 | 0.057 | 0.017 | 0.0054 | 0.1242 | 0.0008 | 0.0957 | -25.3458 | 38.0701 | -7.7129 |
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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 1 through 10 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 11 through 27 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 28 through 40 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 41 through 53 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 54 through 59 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 60 through 74 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 75 through 86 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 87 through 99 )A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 100 through 108 )A0 | 10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 109 through 118 )A0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 1 through 10 )B0 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 11 through 27 )B0 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 28 through 32 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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