ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.17.1_3660精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHASER | | 位相決定 | PDB_EXTRACT | 3.25 | データ抽出 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 3GBN 解像度: 2.85→35.26 Å / SU ML: 0.37 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 24.95 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2475 | 1613 | 4.78 % |
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Rwork | 0.2086 | 32115 | - |
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obs | 0.2104 | 33728 | 99.87 % |
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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: 260.63 Å2 / Biso mean: 94.4453 Å2 / Biso min: 31.13 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.85→35.26 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5864 | 0 | 57 | 38 | 5959 |
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Biso mean | - | - | 117.44 | 59.14 | - |
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残基数 | - | - | - | - | 790 |
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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_d0.005 | 6066 | X-RAY DIFFRACTION | f_angle_d0.702 | 8273 | X-RAY DIFFRACTION | f_dihedral_angle_d18.622 | 2094 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 938 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1069 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / 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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2.85-2.93 | 0.326 | 154 | 0.294 | 2665 | 2819 | 100 | 2.93-3.03 | 0.3328 | 127 | 0.264 | 2639 | 2766 | 100 | 3.03-3.14 | 0.2848 | 112 | 0.2464 | 2665 | 2777 | 100 | 3.14-3.26 | 0.2591 | 160 | 0.2355 | 2645 | 2805 | 100 | 3.26-3.41 | 0.3094 | 125 | 0.251 | 2662 | 2787 | 100 | 3.41-3.59 | 0.2744 | 118 | 0.2413 | 2680 | 2798 | 100 | 3.59-3.82 | 0.2453 | 133 | 0.2093 | 2672 | 2805 | 100 | 3.82-4.11 | 0.2374 | 116 | 0.1905 | 2695 | 2811 | 100 | 4.11-4.52 | 0.2159 | 164 | 0.1669 | 2632 | 2796 | 100 | 4.52-5.17 | 0.2078 | 146 | 0.1732 | 2682 | 2828 | 100 | 5.18-6.51 | 0.2631 | 124 | 0.2102 | 2723 | 2847 | 100 | 6.51-35.26 | 0.2388 | 134 | 0.2118 | 2755 | 2889 | 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 | 2.2988 | -2.1191 | 2.1289 | 2.654 | -2.4048 | 3.8238 | 0.1076 | 0.1782 | 0.3634 | -0.1117 | -0.3323 | -0.6887 | 0.3447 | 0.6402 | 0.2145 | 0.3987 | -0.012 | 0.049 | 0.6012 | -0.0293 | 0.5737 | -46.1549 | -34.7011 | 25.0569 | 2 | 2.3018 | -1.4914 | 2.0198 | 1.5047 | -2.8239 | 5.9967 | 0.4598 | 0.8251 | -0.1822 | -0.0455 | -0.4671 | -0.8838 | 0.892 | 1.4975 | 0.3137 | 0.793 | 0.1879 | -0.1377 | 1.1419 | 0.0125 | 1.2255 | -26.9636 | -51.2237 | 44.7355 | 3 | 0.3037 | -0.7695 | -0.2443 | 2.5277 | -0.1436 | 3.3009 | -0.0244 | -1.2943 | -0.3792 | 0.1941 | -0.2156 | -1.1165 | 0.2822 | 1.326 | 0.2726 | 0.6898 | 0.0404 | -0.2414 | 1.8261 | 0.3154 | 1.3042 | -17.28 | -53.0151 | 55.825 | 4 | 5.5459 | -0.7221 | 0.7427 | 4.6008 | -0.9141 | 5.3548 | -0.2859 | -1.2045 | -0.8174 | 0.8303 | -0.5175 | -0.8134 | 1.1734 | 1.5949 | 0.4162 | 1.1398 | 0.5194 | -0.1367 | 1.5504 | 0.3022 | 1.1896 | -22.8759 | -58.093 | 62.8146 | 5 | 3.6213 | -1.7047 | 2.756 | 3.1498 | -3.0963 | 4.0973 | -0.1627 | 0.1397 | 0.9514 | -0.0151 | -0.4279 | -0.7406 | 0.0747 | 1.4298 | 0.7968 | 0.6034 | 0.0518 | -0.0493 | 0.9802 | 0.0443 | 0.9433 | -31.4006 | -40.0521 | 39.829 | 6 | 4.1838 | -3.6394 | 3.477 | 4.025 | -4.0799 | 4.0274 | -0.0224 | 0.1461 | 0.4026 | 0.0186 | -0.2365 | -0.4376 | 0.0096 | 0.5511 | 0.1319 | 0.3397 | 0.0304 | 0.0531 | 0.4832 | -0.0341 | 0.5428 | -51.5571 | -34.3601 | 25.5266 | 7 | 3.9178 | -0.1174 | -1.3753 | 4.8577 | -2.8705 | 5.9661 | -0.2519 | 0.6573 | -0.2216 | -0.6722 | 0.066 | -0.0204 | 0.6128 | -0.1354 | 0.187 | 0.4077 | 0.0027 | 0.1093 | 0.409 | -0.0948 | 0.4259 | -69.9639 | -19.135 | 10.2759 | 8 | 2.6187 | -2.4536 | 2.2154 | 4.8736 | -2.7124 | 4.2986 | -0.2942 | 0.0034 | 0.2351 | 0.2998 | 0.1816 | -0.2301 | -0.6504 | -0.3481 | 0.0878 | 0.3088 | -0.1028 | 0.0843 | 0.4442 | -0.0703 | 0.4438 | -64.5786 | -12.973 | 16.354 | 9 | 0.2684 | -1.1885 | 0.931 | 5.5304 | -4.1492 | 3.2258 | -0.2319 | -1.2413 | 0.9798 | 1.7735 | 0.4084 | -1.6448 | -1.3717 | 0.4556 | 0.4147 | 1.5298 | 0.2555 | -0.0968 | 1.3686 | -0.1624 | 0.8545 | -49.8735 | -31.7679 | 38.8415 | 10 | 0.9672 | -1.6518 | 1.553 | 5.2187 | -4.17 | 4.2876 | -0.1822 | -0.1552 | -0.0003 | 0.224 | 0.1839 | -0.141 | 0.0247 | -0.183 | -0.0597 | 0.4645 | -0.0485 | 0.0198 | 0.4279 | -0.0752 | 0.4269 | -63.2121 | -33.3868 | 29.2982 | 11 | 2.4412 | -0.5803 | 2.4094 | 7.2811 | -3.2115 | 8.3518 | 0.3869 | 1.2267 | 0.677 | -0.7098 | 0.1078 | 0.0334 | -0.5487 | -0.7121 | -0.585 | 0.5571 | 0.0928 | 0.0693 | 0.7431 | 0.0952 | 0.6182 | -79.803 | -5.9116 | 1.6805 | 12 | 2.6737 | 0.5563 | -2.9217 | 3.7249 | -5.3747 | 9.516 | 0.7094 | 0.2689 | 1.182 | 0.4635 | -0.1584 | -1.1916 | -1.7392 | 0.1346 | -0.0877 | 0.8109 | 0.042 | 0.1037 | 0.5606 | 0.0322 | 0.7089 | -71.638 | 0.3921 | 7.4683 | 13 | 3.9192 | 0.058 | -2.3574 | 8.7294 | -0.0266 | 4.5746 | 0.3483 | 0.2488 | 0.9247 | -0.1628 | 0.818 | 1.0069 | -2.0993 | -1.6555 | -0.8368 | 1.0548 | 0.4416 | 0.1381 | 0.9362 | 0.1013 | 0.8775 | -82.8222 | 4.5213 | 6.8309 | 14 | 3.9658 | 4.2909 | 0.1015 | 6.9629 | -2.0024 | 7.3064 | -0.0278 | -0.6385 | -1.0094 | 0.2696 | -0.2132 | -0.4473 | 0.0602 | 1.1631 | 0.1198 | 0.3867 | -0.0411 | -0.0868 | 0.7606 | 0.036 | 0.5774 | -34.0127 | -10.0083 | 24.8201 | 15 | 6.3299 | 1.7666 | -0.9807 | 4.0597 | -1.0033 | 2.1047 | -0.101 | 0.0904 | -0.45 | -0.239 | 0.0463 | -0.2645 | -0.0158 | 0.2483 | 0.059 | 0.3789 | -0.0385 | 0.0775 | 0.4598 | -0.1519 | 0.5367 | -43.7426 | -10.6101 | 19.1078 | 16 | 7.1358 | 3.3993 | -0.0521 | 4.4874 | -0.7978 | 4.5135 | -0.2001 | -0.1073 | 0.2206 | 0.0703 | 0.0938 | -0.2198 | -0.2527 | 0.5856 | 0.0495 | 0.4235 | -0.0749 | 0.0224 | 0.4061 | -0.1131 | 0.4424 | -38.6945 | -4.455 | 20.6368 | 17 | 9.9371 | -0.2975 | 1.3799 | 2.5659 | 2.4353 | 2.6047 | -0.1689 | 0.1928 | 0.1147 | 1.8065 | 0.8046 | 0.766 | 0.802 | -0.1956 | -0.4331 | 1.0399 | -0.1112 | 0.1837 | 1.8355 | -0.3642 | 1.2662 | -12.6996 | -3.4889 | 27.2003 | 18 | 7.8779 | -4.5228 | 0.4813 | 5.2403 | -0.6668 | 1.4956 | -0.6403 | 0.3553 | 0.6774 | 1.5529 | -1.9183 | 0.8172 | 1.8648 | -0.6507 | 2.2191 | 1.3064 | -0.5368 | 0.19 | 1.8849 | -0.418 | 1.2838 | -14.5194 | 2.7317 | 24.2282 | 19 | 7.4247 | 1.4632 | -2.0454 | 3.3059 | 1.976 | 2.9231 | 0.3124 | 0.893 | 1.1419 | -1.2833 | -0.0253 | 0.269 | -1.5963 | -1.0624 | -0.3425 | 1.0892 | -0.1515 | 0.1659 | 0.7341 | 0.1147 | 1.2284 | -48.1235 | 16.0055 | 17.1522 | 20 | 7.1904 | -1.0964 | 0.1885 | 8.0273 | 0.375 | 5.2873 | 0.2188 | -0.4747 | 1.1962 | 0.2373 | 0.0326 | -0.0248 | -0.5658 | -0.2377 | -0.1544 | 0.5371 | -0.0056 | 0.1068 | 0.5299 | -0.1517 | 0.9343 | -49.9155 | 11.1776 | 24.9724 | 21 | 3.1815 | -3.2228 | -3.7544 | 5.5597 | 5.1182 | 5.1818 | 0.0688 | 1.3701 | 0.8007 | -3.5931 | 0.55 | -0.2817 | -2.3401 | -0.1192 | -0.6051 | 1.0805 | -0.1082 | 0.067 | 0.7955 | -0.0733 | 0.7229 | -45.7141 | 3.8162 | 11.1429 | 22 | 4.6405 | -0.7497 | -0.6878 | 3.7187 | -0.8325 | 2.3957 | 0.8977 | 1.0002 | -1.5133 | 0.6213 | -0.4817 | -0.5401 | 0.3487 | 1.0072 | -0.3955 | 0.8998 | -0.1659 | -0.5818 | 1.4137 | -0.5519 | 1.8035 | -17.9304 | 11.4571 | 27.3674 | 23 | 4.9426 | -5.0536 | 2.608 | 5.1686 | -2.8475 | 3.4279 | 0.0348 | -0.0979 | -0.3746 | -0.6768 | -0.0157 | -1.9904 | 0.298 | 0.912 | 0.1221 | 0.8636 | -0.1193 | 0.3005 | 1.7975 | -0.7603 | 2.4943 | -7.9521 | 13.1373 | 26.3276 | 24 | 0.6215 | -1.485 | 0.7209 | 4.1738 | -1.7472 | 0.8325 | 0.3352 | 0.0057 | 0.2132 | -0.3451 | -0.0125 | -1.4797 | 0.0076 | 0.7008 | -0.8536 | 1.2243 | 0.1033 | -0.358 | 1.6898 | -0.75 | 3.1359 | -16.5732 | 13.7334 | 28.074 |
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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 16 through 87 )A16 - 87 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 88 through 114 )A88 - 114 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 115 through 177 )A115 - 177 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 178 through 269 )A178 - 269 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 270 through 299 )A270 - 299 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 300 through 341 )A300 - 341 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 345 through 366 )B345 - 366 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 367 through 402 )B367 - 402 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 403 through 407 )B403 - 407 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 408 through 476 )B408 - 476 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 477 through 489 )B477 - 489 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 490 through 498 )B490 - 498 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 499 through 511 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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