| ソフトウェア | | 名称 | バージョン | 分類 |
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| PHENIX | 1.12_2829| 精密化 | | CrystalClear | | データ収集 | | SCALA | | データスケーリング | | PDB_EXTRACT | 3.22 | データ抽出 | | iMOSFLM | | データ削減 | | PHASER | | 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: 4GSZ, 3SKJ 解像度: 2.49→30.713 Å / SU ML: 0.38 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 26.52 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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| Rfree | 0.2618 | 1992 | 6.09 % |
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| Rwork | 0.2057 | 30720 | - |
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| obs | 0.209 | 32712 | 99.75 % |
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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: 123.34 Å2 / Biso mean: 45.2615 Å2 / Biso min: 10.37 Å2 |
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| 精密化ステップ | サイクル: final / 解像度: 2.49→30.713 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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| 原子数 | 6336 | 0 | 18 | 309 | 6663 |
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| Biso mean | - | - | 48.31 | 33.74 | - |
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| 残基数 | - | - | - | - | 837 |
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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_d| 0.003 | 6488 | | X-RAY DIFFRACTION | f_angle_d| 0.473 | 8826 | | X-RAY DIFFRACTION | f_chiral_restr| 0.04 | 1005 | | X-RAY DIFFRACTION | f_plane_restr| 0.003 | 1125 | | X-RAY DIFFRACTION | f_dihedral_angle_d| 14.621 | 3872 | | | | | |
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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: 14 | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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| 2.49-2.5523 | 0.4176 | 137 | 0.3023 | 2138 | 2275 | 98 | | 2.5523-2.6212 | 0.3425 | 143 | 0.2881 | 2179 | 2322 | 100 | | 2.6212-2.6983 | 0.3494 | 143 | 0.2619 | 2178 | 2321 | 100 | | 2.6983-2.7854 | 0.2928 | 146 | 0.2575 | 2204 | 2350 | 100 | | 2.7854-2.8848 | 0.3113 | 143 | 0.253 | 2162 | 2305 | 100 | | 2.8848-3.0003 | 0.3242 | 142 | 0.2397 | 2168 | 2310 | 100 | | 3.0003-3.1367 | 0.323 | 138 | 0.2499 | 2218 | 2356 | 100 | | 3.1367-3.3019 | 0.2713 | 144 | 0.2227 | 2193 | 2337 | 100 | | 3.3019-3.5085 | 0.2741 | 140 | 0.2079 | 2202 | 2342 | 100 | | 3.5085-3.7789 | 0.267 | 140 | 0.2073 | 2191 | 2331 | 100 | | 3.7789-4.1584 | 0.2586 | 138 | 0.1845 | 2195 | 2333 | 100 | | 4.1584-4.7582 | 0.2052 | 144 | 0.1534 | 2215 | 2359 | 100 | | 4.7582-5.9875 | 0.1889 | 142 | 0.1563 | 2222 | 2364 | 100 | | 5.9875-30.7156 | 0.2061 | 152 | 0.178 | 2255 | 2407 | 100 |
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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 | 3.9021 | -0.342 | -2.2455 | 4.1044 | -0.3376 | 1.3572 | 0.1794 | -0.3385 | -0.0252 | 0.5992 | -0.0816 | -0.3322 | 0.1843 | 0.8252 | -0.1117 | 0.1714 | -0.0254 | -0.0259 | 0.3463 | 0.0784 | 0.334 | 106.97 | 81.9776 | 119.9271 | | 2 | 2.7266 | -0.1319 | 0.8807 | 3.2573 | 1.9147 | 7.3785 | 0.0957 | -0.0014 | 0.2525 | -0.026 | 0.0175 | -0.7592 | -0.217 | 1.0696 | -0.0406 | 0.2071 | -0.0273 | -0.0911 | 0.4246 | 0.0457 | 0.4389 | 108.1906 | 85.0426 | 110.9935 | | 3 | 4.2891 | 0.8908 | -0.3064 | 4.6187 | 0.0182 | 4.688 | -0.412 | 0.4092 | 0.8043 | 0.199 | 0.0592 | -0.4662 | -0.7324 | 0.2143 | 0.2362 | 0.3618 | -0.1125 | -0.0853 | 0.3233 | 0.0357 | 0.524 | 105.663 | 95.7661 | 115.5759 | | 4 | 6.5337 | 1.6163 | 0.6961 | 8.4679 | 4.3486 | 7.2448 | 0.0567 | -0.5327 | 0.0677 | 0.4179 | -0.1085 | -0.5461 | -0.2515 | 1.4016 | -0.1449 | 0.1737 | -0.0511 | -0.1003 | 0.514 | 0.0524 | 0.3804 | 113.723 | 86.7097 | 114.0324 | | 5 | 2.2818 | -1.5127 | -1.9356 | 3.5425 | -0.976 | 4.1426 | 0.1366 | -0.3205 | -0.0889 | 0.4492 | -0.0214 | -1.0682 | -1.4341 | 0.3382 | -0.237 | 0.3428 | -0.1518 | -0.0714 | 0.4493 | -0.0543 | 0.4892 | 105.1974 | 90.3378 | 121.7135 | | 6 | 2.1695 | 0.352 | -0.1394 | 0.6632 | -2.3487 | 8.729 | 0.1978 | 0.0212 | 0.2051 | 0.0653 | -0.0587 | -0.0559 | 0.0734 | 0.7158 | -0.1673 | 0.205 | 0.0256 | -0.0512 | 0.1233 | -0.026 | 0.3292 | 101.4984 | 83.0133 | 120.127 | | 7 | 2.0328 | -0.48 | 1.9357 | 3.3755 | 1.8228 | 4.6557 | -0.414 | -0.3801 | 0.0532 | 0.5866 | 0.5347 | 1.4252 | -0.0675 | -0.9879 | -0.1086 | 0.4411 | 0.125 | 0.1737 | 0.6626 | 0.3025 | 0.707 | 72.7326 | 72.6949 | 138.2368 | | 8 | 6.9994 | 4.9693 | -0.2229 | 6.1714 | 0.1271 | 3.5995 | -0.1876 | -0.2535 | -0.1309 | 0.3304 | 0.3413 | -0.1644 | 0.3794 | -0.0926 | -0.1536 | 0.3099 | 0.1217 | 0.0416 | 0.3088 | 0.0489 | 0.1736 | 87.6958 | 71.519 | 135.1269 | | 9 | 3.7586 | 3.1948 | -0.2548 | 7.2896 | -1.8759 | 1.9147 | -0.2449 | -0.0881 | 0.0555 | 0.1754 | 0.5367 | -0.0116 | -0.0282 | 0.1289 | -0.2551 | 0.3309 | 0.0862 | 0.009 | 0.3172 | -0.0511 | 0.1831 | 88.5016 | 74.8564 | 132.6627 | | 10 | 2.5557 | 0.6628 | -1.4101 | 4.2662 | -2.0249 | 3.9483 | -0.0934 | -0.0838 | -0.1132 | 0.2031 | 0.5445 | 0.6824 | 0.2346 | -0.6518 | -0.5349 | 0.4036 | 0.1051 | 0.0359 | 0.4086 | 0.1164 | 0.3012 | 81.2263 | 65.2168 | 137.8024 | | 11 | 4.5378 | 2.0311 | -3.0082 | 2.9535 | -0.4453 | 2.8711 | -0.0911 | -0.1026 | 0.2326 | 0.7272 | 0.3138 | 0.2804 | -0.1298 | 0.1679 | -0.3387 | 0.4564 | 0.1868 | 0.1205 | 0.387 | 0.0838 | 0.2595 | 93.3816 | 56.2494 | 146.2788 | | 12 | 5.0203 | 0.0272 | -1.5567 | 0.9022 | 0.3596 | 0.7438 | 0.1678 | -0.3598 | 0.4108 | 0.3327 | 0.2766 | 0.2122 | 0.1177 | -0.3757 | -0.4178 | 0.7739 | 0.174 | 0.1753 | 0.64 | 0.3177 | 0.4194 | 86.4634 | 50.9182 | 150.1668 | | 13 | 8.1484 | -2.0984 | 3.2808 | 4.3701 | -0.6847 | 4.9287 | -0.2609 | -0.765 | -1.1984 | 0.4739 | -0.1508 | 0.2484 | 0.5457 | 0.2387 | 0.046 | 0.6596 | 0.0921 | 0.0602 | 0.3972 | 0.1219 | 0.2944 | 95.0319 | 42.3845 | 151.1765 | | 14 | 4.8533 | 0.7657 | 0.8205 | 3.3119 | 0.0287 | 5.5693 | -0.1994 | -0.754 | 0.034 | 0.7482 | 0.1165 | 0.3106 | 0.2883 | -0.0734 | 0.0456 | 0.6405 | 0.1478 | 0.1316 | 0.4561 | 0.1651 | 0.3248 | 90.8772 | 49.6555 | 149.3034 | | 15 | 7.8554 | 7.4798 | -4.1091 | 9.099 | -4.1783 | 2.1815 | -0.3131 | -0.372 | 0.256 | -0.0348 | 0.126 | -0.1591 | -0.2812 | 0.1075 | 0.0313 | 0.3453 | 0.0417 | -0.0784 | 0.4712 | -0.0499 | 0.2171 | 107.4634 | 59.8281 | 138.3584 | | 16 | 5.0268 | 1.7779 | 5.4898 | 5.015 | 2.631 | 6.7091 | 0.2443 | 0.2866 | -0.4248 | -0.5681 | 0.1764 | -0.2211 | 0.8889 | 0.3234 | -0.2139 | 0.3527 | -0.0921 | 0.0257 | 0.2583 | -0.0486 | 0.3368 | 105.5807 | 56.8554 | 108.47 | | 17 | 3.4472 | 0.3581 | 2.3774 | 2.1723 | -0.0303 | 2.9346 | -0.1839 | -0.0531 | 0.0698 | 0.4512 | 0.373 | 0.2034 | -0.0362 | -0.0989 | -0.1457 | 0.2509 | 0.0284 | -0.0208 | 0.2364 | 0.0138 | 0.2592 | 103.1665 | 62.5767 | 122.4395 | | 18 | 1.0134 | 0.668 | 0.4989 | 4.0477 | -2.4827 | 5.9907 | 0.3046 | 0.0238 | -0.171 | 0.3275 | 0.1836 | 0.2635 | 0.3726 | 0.1617 | -0.391 | 0.2517 | 0.0336 | -0.0235 | 0.2138 | -0.0561 | 0.2963 | 102.3143 | 59.2408 | 124.9666 | | 19 | 1.5256 | 0.5471 | 0.5659 | 2.6292 | -0.3908 | 6.6379 | -0.2487 | 0.29 | 0.1379 | -0.3082 | 0.0192 | 0.1621 | 0.4325 | -0.5161 | -0.1028 | 0.1692 | -0.0504 | -0.0344 | 0.2539 | 0.0304 | 0.2996 | 98.0203 | 61.0655 | 108.3149 | | 20 | 2.0125 | -0.0653 | 2.5734 | 4.2177 | -0.7476 | 5.5697 | -0.0001 | 0.3268 | 0.2658 | -0.0639 | 0.0485 | -0.0459 | -0.3121 | 0.8255 | 0.0716 | 0.1467 | -0.0162 | 0.0299 | 0.2912 | 0.0528 | 0.3604 | 106.3056 | 69.2372 | 115.5245 | | 21 | 4.7331 | 1.413 | -1.0215 | 7.0017 | -1.725 | 6.0039 | -0.0773 | -0.7441 | 0.8057 | 0.0044 | 0.1729 | 0.3785 | -0.1418 | -0.7563 | -0.1074 | 0.1689 | 0.0754 | -0.0294 | 0.2024 | 0.0084 | 0.3056 | 81.1002 | 93.4857 | 107.5683 | | 22 | 2.4338 | 1.8268 | -1.2502 | 4.8862 | -1.1107 | 3.65 | 0.2278 | -0.283 | 0.8259 | 0.2273 | -0.2715 | -0.4055 | -0.1983 | 0.3729 | 0.0112 | 0.2176 | -0.021 | 0.0215 | 0.1648 | 0.0547 | 0.5441 | 90.6737 | 95.7447 | 104.905 | | 23 | 2.9752 | 0.2116 | 0.4254 | 6.043 | -0.6545 | 3.9312 | -0.1349 | 0.2174 | 0.1779 | -0.4838 | 0.0715 | -0.0067 | 0.0264 | -0.0438 | 0.0556 | 0.1882 | 0.0156 | -0.0199 | 0.2483 | 0.14 | 0.4396 | 89.3751 | 92.8648 | 97.1349 | | 24 | 6.4823 | 2.7107 | 1.2776 | 1.9653 | -1.1792 | 3.9423 | -0.007 | -0.2915 | -0.4221 | -0.1563 | -0.1002 | -0.989 | 0.0759 | 0.1121 | 0.113 | 0.228 | 0.0527 | -0.0333 | 0.1762 | 0.0384 | 0.4845 | 86.4572 | 87.7352 | 105.918 | | 25 | 2.524 | -1.1233 | -1.0263 | 1.8388 | -1.9089 | 4.3893 | 0.3719 | -0.1298 | 0.2321 | 0.3344 | -0.2713 | -0.2508 | -0.739 | 0.0984 | -0.1357 | 0.2347 | -0.0936 | -0.0026 | 0.2846 | -0.0335 | 0.3294 | 85.662 | 90.8321 | 111.5808 | | 26 | 6.6691 | 0.907 | 0.9099 | 5.7498 | 0.8003 | 1.9269 | 0.3187 | -1.2897 | 0.0895 | 0.7668 | 0.5814 | 0.6574 | -0.0383 | -0.4331 | -0.0303 | 0.4179 | 0.2711 | 0.1379 | 0.5477 | 0.1356 | 0.4186 | 76.1017 | 78.2891 | 140.5509 | | 27 | 3.8207 | 0.7986 | -0.0916 | 1.6797 | -0.6817 | 2.6118 | -0.0719 | -0.1889 | 0.9345 | 0.7054 | 0.3938 | 0.502 | -0.4013 | -0.3695 | 0.0766 | 0.3913 | 0.1831 | 0.075 | 0.2449 | 0.0735 | 0.5291 | 75.4448 | 87.8711 | 129.6172 | | 28 | 3.3981 | 0.0761 | -0.3238 | 2.2679 | -0.5402 | 3.7654 | -0.0461 | -0.7496 | 0.4136 | 0.5217 | 0.3549 | 0.0148 | -0.2045 | -0.2377 | -0.2022 | 0.3371 | 0.1496 | 0.0009 | 0.3667 | -0.0364 | 0.2999 | 79.9105 | 83.0251 | 134.8842 | | 29 | 2.9891 | -0.1816 | 2.2395 | 0.8757 | 0.7351 | 2.8043 | -0.4412 | -0.2899 | 1.0897 | 0.6018 | 0.4255 | -0.1565 | -1.5453 | -1.0326 | 0.3347 | 0.5955 | 0.2979 | 0.1144 | 0.5826 | 0.1334 | 0.6699 | 70.1302 | 89.3126 | 133.2794 | | 30 | 3.6029 | 0.59 | 0.2499 | 1.0677 | -0.4249 | 2.2302 | -0.2244 | -0.0156 | -1.1345 | 0.3238 | 0.3652 | 0.7722 | 1.558 | -0.7669 | -0.2161 | 1.1457 | -0.3037 | 0.3728 | 0.4754 | 0.3248 | 0.9107 | 82.4341 | 33.0502 | 137.5724 | | 31 | 1.3395 | -0.6852 | -0.3063 | 2.0679 | -0.5674 | 3.828 | -0.1263 | 0.133 | -0.1447 | 0.2395 | 0.4946 | 0.6073 | 0.9457 | -0.9041 | -0.3382 | 0.56 | -0.1192 | 0.0215 | 0.3303 | 0.0531 | 0.4127 | 91.4291 | 41.3195 | 125.8467 | | 32 | 5.5422 | 1.9616 | 0.0558 | 2.6711 | 0.9484 | 1.446 | -0.1346 | 0.2475 | -0.6112 | -0.3001 | 0.1448 | -0.3815 | 0.258 | 0.0736 | -0.05 | 0.3551 | 0.039 | -0.0202 | 0.1893 | -0.0213 | 0.2467 | 108.0444 | 46.1299 | 116.1066 |
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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 'L' and (resid 1 through 18 )L| 1 - 18 | | 2 | X-RAY DIFFRACTION | 2 | chain 'L' and (resid 19 through 38 )L| 19 - 38 | | 3 | X-RAY DIFFRACTION | 3 | chain 'L' and (resid 39 through 61 )L| 39 - 61 | | 4 | X-RAY DIFFRACTION | 4 | chain 'L' and (resid 62 through 75 )L| 62 - 75 | | 5 | X-RAY DIFFRACTION | 5 | chain 'L' and (resid 76 through 90 )L| 76 - 90 | | 6 | X-RAY DIFFRACTION | 6 | chain 'L' and (resid 91 through 113 )L| 91 - 113 | | 7 | X-RAY DIFFRACTION | 7 | chain 'L' and (resid 114 through 128 )L| 114 - 128 | | 8 | X-RAY DIFFRACTION | 8 | chain 'L' and (resid 129 through 150 )L| 129 - 150 | | 9 | X-RAY DIFFRACTION | 9 | chain 'L' and (resid 151 through 174 )L| 151 - 174 | | 10 | X-RAY DIFFRACTION | 10 | chain 'L' and (resid 175 through 211 )L| 175 - 211 | | 11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 1 through 18 )A| 1 - 18 | | 12 | X-RAY DIFFRACTION | 12 | chain 'A' and (resid 19 through 38 )A| 19 - 38 | | 13 | X-RAY DIFFRACTION | 13 | chain 'A' and (resid 39 through 61 )| A | | | | | | | | | | | | | | | | | | | | | | | | | |
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