ソフトウェア | 名称 | バージョン | 分類 | NB |
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PHENIX | 1.8.2_1309精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | ADSC | Quantumデータ収集 | | XDS | | データ削減 | | XDS | | データスケーリング | | SHELXD | | 位相決定 | | PHENIX | | 位相決定 | | | |
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精密化 | 構造決定の手法: 分子置換, 単波長異常分散 開始モデル: PDB ENTRIES 3L0U and 3V7E 解像度: 3.2→28.416 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.801 / SU ML: 0.47 / σ(F): 1.34 / 位相誤差: 27.13 / 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 | 0.2514 | 2318 | 5.06 % | Random |
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Rwork | 0.1957 | - | - | - |
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obs | 0.1984 | 45770 | 98.74 % | - |
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all | - | 46354 | - | - |
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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: 382.53 Å2 / Biso mean: 128.0007 Å2 / Biso min: 37.84 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.2→28.416 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1048 | 7586 | 86 | 22 | 8742 |
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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_d0.001 | 9547 | X-RAY DIFFRACTION | f_angle_d0.366 | 14681 | X-RAY DIFFRACTION | f_chiral_restr0.02 | 1966 | X-RAY DIFFRACTION | f_plane_restr0.001 | 531 | X-RAY DIFFRACTION | f_dihedral_angle_d15.422 | 4573 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 17 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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3.2-3.2653 | 0.38 | 127 | 0.3472 | 2486 | 2613 | 98 | 3.2653-3.3362 | 0.3475 | 143 | 0.3214 | 2622 | 2765 | 99 | 3.3362-3.4136 | 0.377 | 126 | 0.3176 | 2537 | 2663 | 100 | 3.4136-3.4989 | 0.3229 | 135 | 0.3075 | 2613 | 2748 | 99 | 3.4989-3.5933 | 0.3292 | 125 | 0.2867 | 2561 | 2686 | 100 | 3.5933-3.6988 | 0.3333 | 135 | 0.2676 | 2626 | 2761 | 99 | 3.6988-3.8179 | 0.2903 | 123 | 0.2458 | 2537 | 2660 | 100 | 3.8179-3.954 | 0.299 | 123 | 0.241 | 2606 | 2729 | 100 | 3.954-4.1119 | 0.3009 | 137 | 0.2135 | 2619 | 2756 | 100 | 4.1119-4.2984 | 0.2286 | 162 | 0.2036 | 2535 | 2697 | 100 | 4.2984-4.5242 | 0.2729 | 161 | 0.1933 | 2559 | 2720 | 100 | 4.5242-4.8064 | 0.2246 | 168 | 0.1899 | 2523 | 2691 | 100 | 4.8064-5.1754 | 0.2452 | 132 | 0.1849 | 2609 | 2741 | 100 | 5.1754-5.6925 | 0.2487 | 175 | 0.1563 | 2555 | 2730 | 99 | 5.6925-6.5076 | 0.256 | 132 | 0.1721 | 2517 | 2649 | 98 | 6.5076-8.1665 | 0.2442 | 125 | 0.1757 | 2533 | 2658 | 97 | 8.1665-28.4168 | 0.181 | 89 | 0.1613 | 2414 | 2503 | 92 |
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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 | 4.4287 | -1.9362 | -0.3325 | 4.5778 | -1.4673 | 0.7277 | -1.0017 | -2.7788 | 0.1857 | 1.8679 | 0.8308 | 0.5915 | -0.8108 | -1.0308 | 0.1123 | 1.0756 | 0.0631 | 0.0426 | 1.8267 | -0.5017 | 0.8175 | 35.764 | 90.0457 | 258.1728 | 2 | 5.5553 | -0.2217 | 1.4893 | 0.427 | 0.5021 | 1.143 | -0.7564 | -3.2021 | 1.3045 | 0.9226 | 0.7185 | 0.2829 | 1.2452 | -0.8301 | -0.009 | 1.7313 | 0.1705 | -0.324 | 1.7705 | -0.8836 | 1.5383 | 42.5061 | 96.4913 | 259.0647 | 3 | 2.1017 | 1.1732 | 0.9247 | 7.6103 | 1.9356 | 6.2282 | -0.4556 | -1.142 | 1.5085 | 0.2939 | 0.48 | 0.3441 | -0.6539 | -0.1783 | 0.1861 | 0.8872 | 0.3184 | -0.0888 | 1.7403 | -0.3523 | 0.6508 | 37.931 | 84.9851 | 253.3905 | 4 | 0.3775 | 0.4246 | -0.5726 | 3.8941 | 2.0259 | 3.1246 | -0.6798 | -1.5906 | -0.0536 | 0.5834 | 0.7409 | -0.5478 | -1.3608 | 0.0742 | 0.262 | 0.8046 | 0.4791 | -0.0755 | 0.9745 | 0.0372 | 0.6971 | 44.8559 | 91.9867 | 194.8057 | 5 | 0.944 | 0.3459 | -0.8229 | 3.002 | -4.3487 | 9.842 | -0.129 | 0.2764 | -0.4901 | 1.1008 | 0.1752 | 0.8878 | -0.7624 | -0.6119 | 0.1924 | 0.9238 | 0.3599 | -0.0699 | 0.9097 | -0.0311 | 0.8182 | 37.7802 | 97.7608 | 187.2194 | 6 | 0.6415 | 0.5564 | 0.9874 | 1.2687 | 0.0293 | 2.1297 | -0.383 | -0.07 | 0.3611 | 0.3005 | 0.3965 | 0.7238 | -1.2812 | -0.912 | -0.0037 | 1.2643 | 0.3093 | 0.3563 | 1.3622 | 0.066 | 0.9085 | 33.8987 | 104.9769 | 207.1823 | 7 | 1.6157 | 1.227 | -1.5192 | 0.9667 | -0.4493 | 5.2274 | 0.7141 | 0.6011 | 1.1368 | -0.2263 | -0.426 | -0.2789 | -1.3462 | -2.2547 | 0.1636 | 1.3995 | 0.5794 | 0.131 | 1.4481 | -0.1047 | 1.0671 | 32.4493 | 107.966 | 213.0909 | 8 | 2.4108 | -1.4299 | -1.389 | 0.8706 | 0.7145 | 1.6979 | -0.1543 | -0.1811 | 0.2527 | -0.0754 | 0.2753 | -0.321 | -0.2762 | -0.0398 | -0.0828 | 0.4865 | 0.1061 | -0.0042 | 0.5287 | -0.0138 | 0.5495 | 53.387 | 88.0783 | 181.0082 | 9 | 1.0914 | -0.7645 | -0.2124 | 1.1141 | 1.4945 | 1.6948 | -0.385 | 0.4372 | 0.7987 | -0.066 | 0.5774 | -0.0361 | -0.6893 | -0.934 | 0.1074 | 0.5616 | 0.1046 | -0.0359 | 0.9573 | -0.3571 | 0.5494 | 25.5626 | 93.5301 | 233.5518 | 10 | 1.977 | -1.2036 | -3.1771 | 1.7915 | 2.7053 | 5.6627 | 0.4069 | -0.648 | 0.1248 | -0.5845 | -0.483 | -0.2386 | -2.411 | 0.6781 | 0.2478 | 1.6745 | 0.7037 | -0.3986 | 2.207 | 0.2028 | 0.7817 | 14.4871 | 119.6724 | 203.8813 | 11 | 1.955 | -1.8234 | -0.3695 | 2.3684 | 0.3293 | 2.2874 | 0.0172 | 0.09 | 0.6035 | -0.7876 | -0.0595 | -0.7399 | 0.1842 | 0.4419 | 0.0708 | 0.6691 | 0.1269 | 0.0056 | 0.3812 | -0.0438 | 0.6687 | 32.2619 | 117.2761 | 176.6655 | 12 | -0.1992 | 0.238 | -0.1076 | 0.8962 | -1.0196 | 0.6281 | -0.0429 | 0.1416 | 0.113 | -0.4493 | 0.217 | 0.1026 | 0.0042 | -1.1004 | -0.0635 | 0.8636 | 0.2553 | -0.1006 | 1.1074 | -0.2244 | 0.7945 | 20.6648 | 105.0087 | 220.7804 | 13 | 0.0807 | 0.1903 | 0.1252 | 1.4179 | -0.1667 | 0.3783 | -0.1284 | 0.1997 | -0.128 | -2.7754 | 0.5135 | -0.2917 | -0.2618 | 0.1621 | -0.4737 | 2.8461 | 1.0806 | -0.7461 | 3.6533 | -2.2234 | 2.559 | 58.9166 | 67.5178 | 77.3398 | 14 | 4.4744 | 0.7198 | -4.1706 | 4.2196 | 1.5545 | 5.0695 | 1.6403 | -0.0279 | 0.4784 | -0.0771 | -0.3689 | 1.0936 | -0.6016 | 0.0355 | 1.2836 | 3.3315 | -0.1311 | -1.1104 | 1.5886 | -0.7078 | 4.1158 | 56.3654 | 60.9172 | 78.617 | 15 | 1.2941 | -2.9275 | 0.5494 | 7.5389 | -2.2865 | 1.4889 | 1.7699 | 0.4723 | -1.9396 | -0.6914 | 0.0698 | 1.9525 | 0.5208 | 0.0952 | 2.9303 | 3.1501 | 0.0014 | -0.4562 | 1.5478 | -0.9614 | 2.0097 | 55.4982 | 59.1453 | 80.4889 | 16 | 1.9693 | 0.1449 | 2.9817 | 0.0561 | 0.3093 | 4.6957 | -1.0171 | 1.5564 | 0.5013 | -1.5718 | 0.624 | 0.0297 | 0.8729 | -1.2496 | -0.1571 | 2.3245 | -0.1539 | 0.3284 | 2.4473 | -0.3187 | 3.0471 | 62.2309 | 65.2549 | 80.4787 | 17 | 1.7013 | -0.1946 | -0.821 | 2.5518 | -0.1206 | 0.7574 | -0.7118 | 1.2823 | 0.6827 | -0.5221 | -0.7187 | -0.9043 | -0.3204 | 0.3071 | 0.7351 | 0.8576 | 0.2192 | -0.1033 | 0.9202 | 0.1016 | 0.8856 | 61.4695 | 61.7629 | 139.4039 | 18 | 0.9005 | -1.7518 | -1.2534 | 3.6752 | 1.0305 | 8.7684 | 0.4676 | 0.2022 | -0.4049 | 0.5445 | 0.3154 | 1.1319 | -1.1254 | -0.2364 | -0.2863 | 1.0966 | 0.3291 | 0.2269 | 1.0529 | 0.2479 | 1.1421 | 53.3199 | 67.1724 | 152.6283 | 19 | 0.8865 | -0.2744 | 0.465 | 0.3283 | -0.6178 | 0.8685 | 0.3708 | 1.0311 | -0.7848 | 0.2102 | -0.1524 | 0.3262 | -0.4761 | 0.1427 | 0.1917 | 0.9523 | 0.168 | -0.2023 | 1.2382 | 0.0195 | 1.0627 | 46.5095 | 73.4768 | 121.3803 | 20 | 1.4256 | -1.6092 | 0.1452 | 2.9594 | -1.7186 | 2.0516 | -0.3638 | -0.0269 | -0.7237 | -0.1484 | 0.7594 | 0.2508 | 0.3647 | -0.4343 | -0.3166 | 0.9985 | 0.0183 | 0.0475 | 0.7636 | 0.0411 | 1.1269 | 63.6549 | 52.1949 | 151.4729 | 21 | 2.9372 | -0.683 | -0.2685 | 0.3903 | 2.1599 | 3.793 | 0.8828 | 1.4594 | -0.3695 | -0.6435 | -1.2091 | 0.3903 | -1.0063 | -1.8421 | 0.0634 | 1.4635 | 0.1048 | -0.0816 | 1.0267 | -0.1617 | 0.8571 | 51.0821 | 83.3757 | 109.6198 | 22 | 7.8551 | -3.5068 | 0.1624 | 4.7034 | 0.886 | 3.9945 | -0.5149 | -0.317 | -0.7055 | 0.2292 | 0.1634 | 0.9466 | 0.3932 | -0.068 | 0.3632 | 0.5558 | 0.0249 | -0.0843 | 0.6895 | -0.0678 | 0.823 | 37.3537 | 78.6749 | 151.6174 | 23 | 2.3907 | 0.2335 | -2.2269 | 1.4791 | 0.3955 | 2.1993 | 0.5917 | 0.6958 | 0.0441 | -0.6951 | -0.366 | -0.0314 | -1.2405 | -0.3718 | -0.1979 | 1.3854 | 0.2078 | -0.3446 | 0.9883 | -0.0817 | 0.8788 | 55.722 | 83.0676 | 101.5276 |
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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 2 through 38 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 39 through 61 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 62 through 82 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 5 through 11 )B0 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 12 through 20 )B0 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 21 through 30 )B0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 31 through 46 )B0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 47 through 79 )B0 | 9 | X-RAY DIFFRACTION | 9 | chain 'C' and (resid 1 through 24 )C0 | 10 | X-RAY DIFFRACTION | 10 | chain 'C' and (resid 25 through 36 )C0 | 11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resid 37 through 67 )C0 | 12 | X-RAY DIFFRACTION | 12 | chain 'C' and (resid 68 through 102 )C0 | 13 | X-RAY DIFFRACTION | 13 | chain 'D' and (resid 2 through 25 )D | | | | | | | | | | | | | | | | | | | | | | | | | |
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