ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.13_2998精密化 | HKL-2000 | | データ収集 | XSCALE | | データスケーリング | PDB_EXTRACT | 3.22 | データ抽出 | XDS | | データ削減 | BALBES | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2→44.214 Å / SU ML: 0.42 / 交差検証法: THROUGHOUT / σ(F): 1.37 / 位相誤差: 35.85 / 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 | 0.2815 | 1638 | 5.01 % | RANDOM |
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Rwork | 0.2308 | 31079 | - | - |
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obs | 0.2333 | 32717 | 97.88 % | - |
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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: 197.21 Å2 / Biso mean: 53.0813 Å2 / Biso min: 18.37 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2→44.214 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3378 | 0 | 0 | 223 | 3601 |
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Biso mean | - | - | - | 44.87 | - |
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残基数 | - | - | - | - | 441 |
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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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2.0002-2.059 | 0.439 | 134 | 0.4084 | 2545 | 2679 | 96 | 2.059-2.1255 | 0.4021 | 139 | 0.3453 | 2630 | 2769 | 99 | 2.1255-2.2014 | 0.3912 | 135 | 0.3449 | 2559 | 2694 | 99 | 2.2014-2.2896 | 0.3581 | 136 | 0.3325 | 2590 | 2726 | 98 | 2.2896-2.3938 | 0.3705 | 134 | 0.3116 | 2535 | 2669 | 97 | 2.3938-2.52 | 0.3411 | 138 | 0.297 | 2618 | 2756 | 99 | 2.52-2.6778 | 0.3345 | 137 | 0.2701 | 2619 | 2756 | 98 | 2.6778-2.8846 | 0.3166 | 136 | 0.2478 | 2566 | 2702 | 98 | 2.8846-3.1748 | 0.2989 | 135 | 0.2327 | 2567 | 2702 | 96 | 3.1748-3.634 | 0.2542 | 137 | 0.2008 | 2605 | 2742 | 99 | 3.634-4.5777 | 0.2133 | 137 | 0.1625 | 2595 | 2732 | 98 | 4.5777-44.2248 | 0.2105 | 140 | 0.1803 | 2650 | 2790 | 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 | 2.1833 | 0.6952 | 0.3278 | 2.3449 | -0.3149 | 1.8444 | 0.0446 | -0.016 | -0.2209 | 0.4102 | 0.0775 | -0.0284 | 0.1493 | 0.5241 | -0.032 | 0.3749 | 0.0528 | -0.0201 | 0.2916 | -0.0454 | 0.3423 | 34.4834 | 16.5369 | 23.1806 | 2 | 1.3047 | -2.0184 | -0.8218 | 4.0986 | -0.3532 | 3.4431 | 0.0557 | 0.0876 | -0.1236 | -0.1009 | -0.1169 | 0.3003 | 0.5 | -0.7613 | 0.1198 | 0.3698 | -0.0344 | 0.0138 | 0.281 | -0.033 | 0.2884 | 21.3914 | 14.9336 | 18.6402 | 3 | 2.0009 | 0.5717 | -0.2613 | 2.0539 | -0.6938 | 1.9294 | 0.1004 | -0.1109 | -0.0858 | 0.4337 | -0.0343 | 0.0585 | -0.0524 | 0.2325 | -0.0115 | 0.3655 | 0.0377 | 0.0174 | 0.2646 | -0.0373 | 0.222 | 30.1304 | 23.3428 | 27.3414 | 4 | 1.185 | 1.3942 | -0.2544 | 4.9201 | -2.3101 | 2.5236 | 0.1978 | -0.09 | -0.1642 | 0.1225 | -0.1221 | 0.3368 | 0.2651 | 0.2274 | -0.1311 | 0.3455 | 0.0407 | 0.0093 | 0.2726 | -0.0564 | 0.2658 | 26.0898 | 14.3707 | 21.125 | 5 | 1.1135 | 0.5482 | -0.2804 | 1.694 | -0.4619 | 1.2011 | -0.0037 | 0.0065 | -0.0352 | 0.0416 | -0.0557 | 0.112 | -0.0158 | 0.2108 | 0.0693 | 0.22 | -0.0225 | 0.0272 | 0.2415 | -0.0386 | 0.241 | 30.741 | 22.8695 | 15.1033 | 6 | 3.375 | -3.851 | -2.1706 | 8.0425 | 1.2493 | 3.9119 | -0.4141 | 0.2807 | -0.3069 | 0.7267 | -0.0314 | 0.6213 | -0.5069 | -0.155 | 0.3022 | 0.3311 | 0.0148 | -0.087 | 0.3001 | -0.0042 | 0.3368 | 27.3579 | -7.3788 | 29.95 | 7 | 2.7381 | 0.0304 | -2.593 | 1.6969 | -0.4536 | 2.5717 | 0.2983 | 0.1288 | 0.1943 | -0.4863 | 0.4485 | 0.2031 | 0.2367 | 0.5344 | -0.6005 | 0.3933 | 0.0287 | 0.0034 | 0.4107 | 0.0147 | 0.289 | 32.7815 | -19.9501 | 11.3124 | 8 | 1.4705 | -0.1658 | -0.2047 | 1.3347 | 0.3368 | 1.8525 | -0.219 | -0.0309 | 0.0184 | -0.0201 | 0.0964 | -0.1282 | -0.0889 | 0.16 | 0.156 | 0.3098 | -0.0212 | -0.0077 | 0.2487 | -0.0049 | 0.2557 | 32.8081 | -11.3829 | 14.7454 | 9 | 0.3583 | 0.2156 | 0.6088 | 2.8745 | 1.3783 | 1.5227 | -0.0522 | -0.0939 | 0.0733 | -0.1671 | -0.0132 | -0.3918 | -0.339 | 0.5112 | 0.0612 | 0.3883 | -0.0241 | -0.045 | 0.3903 | 0.0026 | 0.3031 | 37.0068 | -6.3741 | 25.8126 | 10 | 0.6122 | 0.5328 | 0.8307 | 4.9587 | 4.5654 | 4.4105 | 0.1384 | -0.3785 | -0.1968 | 0.3303 | 0.084 | -0.2984 | 0.7429 | -0.3019 | -0.1631 | 0.4367 | -0.0649 | -0.0008 | 0.5168 | 0.038 | 0.2678 | 37.9567 | -25.5788 | 13.6306 | 11 | 2.0523 | -1.08 | -0.6907 | 6.9811 | 4.2943 | 4.2178 | -0.0728 | -0.1385 | -0.2279 | -0.1129 | 0.0603 | -0.0161 | 0.5121 | -0.1445 | 0.1363 | 0.3479 | -0.1025 | -0.0281 | 0.3051 | 0.0619 | 0.2606 | 13.1384 | 14.5193 | 5.2948 | 12 | 2.8411 | -2.2125 | -2.4418 | 3.5102 | 2.7929 | 4.2911 | 0.38 | 0.4392 | -0.0591 | -0.2237 | -0.3351 | -0.1085 | -0.0455 | -0.4067 | -0.0235 | 0.3716 | 0.0631 | -0.0484 | 0.3334 | 0.014 | 0.2845 | 15.643 | 15.3964 | -2.4646 | 13 | 2.0661 | 3.6322 | -0.8894 | 6.5309 | -1.6146 | 0.4049 | 0.0356 | -0.0462 | 0.402 | 0.2592 | -0.0523 | 0.1464 | -0.6145 | 0.0624 | -0.0876 | 0.5332 | -0.0064 | 0.0888 | 0.2789 | 0.0014 | 0.3879 | 18.5984 | 37.5007 | 3.6553 | 14 | 4.2758 | 0.826 | -0.5994 | 4.0887 | -0.3313 | 2.7713 | 0.3847 | 0.0878 | 0.2867 | 0.1685 | -0.1474 | -0.2588 | 0.283 | 0.4152 | -0.1291 | 0.2599 | 0.0592 | -0.0019 | 0.2708 | -0.0419 | 0.1807 | 26.4094 | 18.3257 | 5.3991 | 15 | 1.7852 | -0.6507 | -0.176 | 2.5655 | 0.4782 | 1.8582 | 0.1414 | -0.0874 | -0.2392 | -0.2183 | 0.1413 | -0.1096 | -0.0609 | 0.1404 | -0.2301 | 0.2407 | 0.0063 | 0.0029 | 0.3543 | -0.0127 | 0.3341 | 23.0976 | 20.3927 | -3.7596 | 16 | 1.4287 | -0.5905 | -0.5075 | 3.5199 | 2.1754 | 3.3497 | 0.1838 | 0.0613 | -0.069 | 0.1119 | 0.0171 | -0.029 | 0.342 | 0.0962 | -0.1416 | 0.2542 | 0.0334 | -0.0024 | 0.247 | 0.0008 | 0.2735 | 20.9372 | 16.1292 | 6.1061 | 17 | 2.2954 | 1.8024 | -0.7865 | 2.3934 | 0.5624 | 1.6939 | -0.0133 | 0.4055 | 0.0401 | -0.305 | 0.0234 | -0.2449 | -0.1517 | -0.117 | 0.0543 | 0.459 | 0.0019 | 0.0338 | 0.3068 | 0.0058 | 0.2194 | 22.1683 | -8.6035 | -5.2925 | 18 | 1.984 | 0.0514 | -0.4467 | 2.7562 | -1.7567 | 4.672 | -0.158 | -0.3465 | -0.025 | 0.288 | -0.1093 | 0.2362 | -0.4745 | 0.1427 | 0.1134 | 0.2947 | 0.0779 | 0.0321 | 0.3296 | 0.0276 | 0.2948 | 26.3879 | -23.039 | 17.3388 | 19 | 1.2443 | 0.6753 | -0.1977 | 3.0703 | -1.1843 | 2.7074 | -0.1675 | -0.0921 | 0.016 | -0.2108 | 0.0773 | 0.3239 | -0.2278 | -0.3663 | 0.0652 | 0.3198 | 0.0306 | 0.0088 | 0.3676 | -0.0225 | 0.3257 | 16.6793 | -14.8944 | 7.1702 | 20 | 0.6454 | -0.0473 | 0.3312 | 1.9147 | -1.2668 | 2.8093 | 0.019 | -0.1648 | 0.0095 | 0.0495 | 0.0147 | 0.1461 | 0.0523 | -0.0205 | -0.0043 | 0.2533 | 0.0334 | 0.0258 | 0.2977 | 0.005 | 0.2329 | 20.1218 | -21.3968 | 8.3613 |
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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 H and resid 2:36)H2 - 36 | 2 | X-RAY DIFFRACTION | 2 | (chain H and resid 37:49)H37 - 49 | 3 | X-RAY DIFFRACTION | 3 | (chain H and resid 50:87)H50 - 87 | 4 | X-RAY DIFFRACTION | 4 | (chain H and resid 88:99)H88 - 99 | 5 | X-RAY DIFFRACTION | 5 | (chain H and resid 100:122)H100 - 122 | 6 | X-RAY DIFFRACTION | 6 | (chain H and resid 123:132)H123 - 132 | 7 | X-RAY DIFFRACTION | 7 | (chain H and resid 133:152)H133 - 152 | 8 | X-RAY DIFFRACTION | 8 | (chain H and resid 153:209)H153 - 209 | 9 | X-RAY DIFFRACTION | 9 | (chain H and resid 210:219)H210 - 219 | 10 | X-RAY DIFFRACTION | 10 | (chain H and resid 220:227)H220 - 227 | 11 | X-RAY DIFFRACTION | 11 | (chain L and resid 1:13)L1 - 13 | 12 | X-RAY DIFFRACTION | 12 | (chain L and resid 14:27)L14 - 27 | 13 | X-RAY DIFFRACTION | 13 | (chain L and resid 28:39)L28 - 39 | 14 | X-RAY DIFFRACTION | 14 | (chain L and resid 40:58)L40 - 58 | 15 | X-RAY DIFFRACTION | 15 | (chain L and | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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