ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.10.1_2155精密化 | PDB_EXTRACT | 3.22 | データ抽出 | XDS | | データ削減 | XSCALE | | データスケーリング | 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: 5MPW 解像度: 1.938→34.807 Å / 交差検証法: FREE R-VALUE / σ(F): 1.39 / 位相誤差: 23.38
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1917 | 1116 | 2.49 % |
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Rwork | 0.1628 | - | - |
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obs | 0.1631 | 44844 | 96.79 % |
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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 |
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原子変位パラメータ | Biso max: 126.21 Å2 / Biso mean: 32.3157 Å2 / Biso min: 12.35 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.938→34.807 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3644 | 0 | 35 | 416 | 4095 |
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Biso mean | - | - | 55.64 | 34.52 | - |
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残基数 | - | - | - | - | 460 |
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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 | 3758 | X-RAY DIFFRACTION | f_angle_d0.83 | 5090 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 528 | X-RAY DIFFRACTION | f_plane_restr0.005 | 668 | X-RAY DIFFRACTION | f_dihedral_angle_d16.578 | 2242 | | | | | |
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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: 8 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.9429-2.0312 | 0.2763 | 130 | 0.2415 | 5231 | 5361 | 92 | 2.0312-2.1382 | 0.2647 | 134 | 0.2186 | 5374 | 5508 | 94 | 2.1382-2.272 | 0.2532 | 133 | 0.213 | 5382 | 5515 | 94 | 2.272-2.4472 | 0.223 | 134 | 0.1973 | 5452 | 5586 | 95 | 2.4472-2.693 | 0.219 | 136 | 0.1831 | 5490 | 5626 | 96 | 2.693-3.0816 | 0.1973 | 138 | 0.173 | 5549 | 5687 | 97 | 3.0816-3.8783 | 0.1848 | 139 | 0.1408 | 5591 | 5730 | 97 | 3.8783-20.6596 | 0.13 | 140 | 0.1171 | 5623 | 5763 | 96 |
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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 | 7.0867 | -4.2644 | -3.3725 | 3.3057 | 1.7392 | 1.7135 | -0.1029 | -0.4438 | -0.3636 | 0.0083 | 0.0291 | 0.1684 | -0.1317 | 0.3381 | -0.0046 | 0.2125 | -0.0547 | 0.0113 | 0.2419 | -0.0251 | 0.1752 | -0.1813 | 6.3132 | -22.188 | 2 | 3.1231 | 0.5328 | -0.4992 | 3.0829 | -0.5039 | 2.6775 | 0.1645 | -0.3672 | 0.0945 | 0.1764 | -0.1831 | -0.0172 | -0.2806 | 0.0967 | 0.024 | 0.1471 | -0.0211 | -0.0215 | 0.2277 | -0.0037 | 0.1105 | 23.5126 | 5.3977 | -35.8797 | 3 | 5.7061 | 2.8595 | -1.1425 | 2.1132 | 1.5648 | 7.83 | 0.2677 | -0.7543 | -0.4613 | 0.3851 | -0.2815 | 0.2616 | 0.6819 | -0.0158 | 0.109 | 0.2212 | -0.0493 | -0.0806 | 0.2743 | 0.0688 | 0.2392 | 33.0306 | -1.9778 | -30.8961 | 4 | 0.008 | -0.0572 | 0.0691 | 0.3884 | -0.5121 | 0.8616 | 0.0682 | 0.7149 | -0.5 | -0.0777 | 0.1202 | -0.1551 | 0.0788 | -0.0888 | -0.1116 | 0.2224 | -0.0184 | -0.0022 | 0.3044 | -0.079 | 0.2303 | -7.4257 | -5.254 | -32.1953 | 5 | 3.2873 | 0.9163 | 0.7133 | 4.4242 | -0.1437 | 5.2821 | 0.0458 | 0.4758 | -0.3601 | -0.3643 | -0.0148 | -0.2199 | 0.1576 | 0.262 | 0.0237 | 0.1937 | 0.044 | -0.0036 | 0.1938 | -0.0456 | 0.1272 | 18.7545 | -8.5895 | -52.68 | 6 | 3.3882 | 0.4562 | -0.0048 | 3.5975 | -0.3094 | 3.6778 | -0.0275 | 0.1047 | -0.0054 | -0.0608 | 0.0542 | 0.3043 | 0.0065 | -0.4407 | -0.0164 | 0.1487 | 0.0351 | -0.0266 | 0.2512 | -0.0358 | 0.1037 | 9.3147 | -4.1889 | -48.8712 | 7 | 3.1734 | 2.8913 | -4.9645 | 8.7953 | -5.4612 | 8.0349 | 0.3154 | -0.2455 | 0.5431 | -0.0438 | -0.2023 | 0.2172 | -0.4139 | -0.18 | -0.024 | 0.2945 | 0.097 | -0.0763 | 0.307 | -0.0439 | 0.2231 | 10.4515 | 1.8895 | -60.3656 | 8 | 0.0671 | -0.2463 | -0.3497 | 0.9834 | 1.2958 | 1.7859 | 0.0667 | -0.1676 | -0.1019 | 0.204 | -0.0196 | 0.1263 | 0.0745 | 0.0376 | -0.0129 | 0.2025 | -0.0017 | 0.0076 | 0.2698 | 0.0119 | 0.2357 | 11.335 | -6.8646 | -32.1536 | 9 | 0.7335 | 0.104 | -0.8118 | 3.8313 | -0.3161 | 4.8776 | -0.1694 | -0.1994 | -0.2147 | 0.478 | 0.0912 | 0.4891 | 0.4895 | -0.218 | 0.0427 | 0.2706 | -0.0313 | 0.0674 | 0.2086 | 0.0252 | 0.1954 | -11.7238 | -8.5767 | -11.8709 | 10 | 3.9094 | -0.2051 | -0.804 | 4.0269 | -0.6429 | 2.8215 | -0.1303 | -0.1426 | 0.0664 | 0.0323 | 0.0504 | -0.016 | -0.0351 | 0.4165 | 0.0466 | 0.2023 | -0.0118 | -0.0233 | 0.205 | 0.0301 | 0.0654 | -5.1194 | -3.0078 | -18.6656 | 11 | 5.9583 | -3.9259 | -1.997 | 5.9228 | 4.5038 | 4.9279 | -0.078 | 0.114 | 0.4325 | -0.0142 | -0.0835 | -0.3993 | -0.811 | 0.2212 | 0.165 | 0.5267 | 0.0291 | -0.0436 | 0.3516 | 0.0227 | 0.1261 | -6.6837 | -1.0074 | -2.6471 | 12 | 5.1398 | -0.1275 | -0.5859 | 0.0556 | 0.047 | 0.083 | -0.1362 | -0.291 | 0.1278 | -0.2127 | 0.082 | 0.0158 | 0.0577 | 0.0812 | 0.0201 | 0.2581 | 0.0158 | 0.0144 | 0.2044 | -0.0155 | 0.2154 | 6.0352 | 7.3046 | -39.5984 | 13 | 4.4522 | 0.7349 | 0.4474 | 4.6052 | -2.3297 | 2.8516 | -0.04 | -0.8515 | 0.3485 | 0.7889 | -0.0423 | 0.5441 | -0.3796 | -0.5758 | -0.0585 | 0.2619 | -0.0116 | 0.0262 | 0.3508 | -0.1145 | 0.2792 | -20.3779 | 8.7998 | -18.5045 | 14 | 8.1975 | 1.3451 | -5.2843 | 5.3617 | -2.7388 | 8.434 | 0.1172 | -0.385 | 0.6296 | 0.3134 | -0.3309 | 0.6828 | -0.2472 | -0.4128 | 0.0751 | 0.1831 | 0.0294 | -0.0253 | 0.2417 | -0.1388 | 0.2735 | -23.2703 | 13.2895 | -25.1877 | 15 | 3.6237 | 1.273 | 0.2435 | 3.0919 | 0.2011 | 2.9862 | -0.0125 | 0.1251 | 0.0678 | -0.0925 | -0.0591 | 0.0887 | -0.0033 | -0.164 | 0.0546 | 0.117 | 0.013 | -0.0244 | 0.132 | -0.0248 | 0.1521 | -15.4586 | 7.0012 | -29.9716 | 16 | 4.013 | 2.2216 | -1.1187 | 7.333 | -2.1647 | 5.7031 | 0.0579 | 0.1699 | -0.67 | -0.1448 | 0.118 | -0.241 | 0.3978 | 0.2381 | -0.0665 | 0.1792 | 0.0227 | -0.1242 | 0.2218 | -0.041 | 0.3905 | -27.0231 | 1.8754 | -33.8548 |
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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 76 through 88 )A76 - 88 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 89 through 179 )A89 - 179 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 180 through 190 )A180 - 190 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 76 through 88 )B76 - 88 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 89 through 120 )B89 - 120 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 121 through 179 )B121 - 179 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 180 through 190 )B180 - 190 | 8 | X-RAY DIFFRACTION | 8 | chain 'C' and (resid 76 through 88 )C76 - 88 | 9 | X-RAY DIFFRACTION | 9 | chain 'C' and (resid 89 through 147 )C89 - 147 | 10 | X-RAY DIFFRACTION | 10 | chain 'C' and (resid 148 through 179 )C148 - 179 | 11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resid 180 through 190 )C180 - 190 | 12 | X-RAY DIFFRACTION | 12 | chain 'D' and (resid 76 through 88 )D76 - 88 | 13 | X-RAY DIFFRACTION | 13 | chain 'D' and (resid 89 through 104 )D | | | | | | | | | | | | | | | | | | | | | | | | | |
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