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 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 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: 1.89→40.949 Å / SU ML: 0.2 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 20.82
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2121 | 1152 | 5 % |
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Rwork | 0.1728 | - | - |
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obs | 0.1747 | 23025 | 95.06 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.89→40.949 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2169 | 0 | 0 | 161 | 2330 |
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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 | 2242 | X-RAY DIFFRACTION | f_angle_d0.81 | 3043 | X-RAY DIFFRACTION | f_dihedral_angle_d11.347 | 1387 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 367 | X-RAY DIFFRACTION | f_plane_restr0.005 | 377 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.8885-1.9744 | 0.2929 | 116 | 0.2141 | 2211 | X-RAY DIFFRACTION | 76 | 1.9744-2.0785 | 0.2279 | 139 | 0.1916 | 2646 | X-RAY DIFFRACTION | 92 | 2.0785-2.2088 | 0.2299 | 149 | 0.1778 | 2808 | X-RAY DIFFRACTION | 98 | 2.2088-2.3793 | 0.2221 | 149 | 0.1691 | 2855 | X-RAY DIFFRACTION | 99 | 2.3793-2.6187 | 0.2063 | 150 | 0.1735 | 2836 | X-RAY DIFFRACTION | 98 | 2.6187-2.9975 | 0.2194 | 149 | 0.1781 | 2827 | X-RAY DIFFRACTION | 99 | 2.9975-3.7761 | 0.2353 | 148 | 0.1689 | 2830 | X-RAY DIFFRACTION | 99 | 3.7761-40.959 | 0.169 | 152 | 0.161 | 2860 | X-RAY DIFFRACTION | 98 |
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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 | 2.8759 | 0.8415 | 1.5636 | 3.8951 | -1.3433 | 4.2763 | 0.2994 | 0.0558 | -0.159 | -0.2162 | -0.1956 | -0.5502 | 0.3544 | 0.3204 | 0.0657 | 0.1088 | 0.0084 | 0.0498 | 0.1977 | -0.0413 | 0.2131 | 15.7716 | 45.5122 | 45.6265 | 2 | 2.1487 | -0.0107 | -0.8985 | 1.9155 | -0.268 | 0.8449 | -0.052 | 0.4384 | -0.2994 | -0.3202 | 0.014 | 0.0214 | -0.025 | -0.3667 | -0.0632 | 0.2789 | 0.0257 | -0.1352 | 0.1322 | -0.0196 | 0.2293 | 1.5204 | 18.6532 | 27.1715 | 3 | 2.2669 | 0.3185 | -0.9049 | 7.3246 | -5.429 | 6.5002 | 0.0927 | 0.1147 | -0.1675 | -0.1655 | -0.0231 | -0.0504 | -0.0069 | 0.1306 | -0.0485 | 0.1502 | 0.005 | -0.0212 | 0.1205 | -0.0724 | 0.0999 | 2.0716 | 19.7163 | 32.1463 | 4 | 1.8311 | 0.4655 | -0.1302 | 7.2446 | -2.6749 | 4.7343 | 0.0726 | -0.0035 | -0.1106 | 0.2606 | 0.0909 | -0.2114 | -0.1059 | -0.0031 | -0.13 | 0.1129 | 0.0337 | 0.0016 | 0.0846 | -0.0413 | 0.1066 | 2.2337 | 24.4313 | 38.9047 | 5 | 2.2789 | 0.4618 | 0.4513 | 2.518 | -0.2918 | 4.4974 | -0.1525 | -0.187 | -0.0638 | 0.4576 | 0.0997 | -0.2907 | -0.1044 | -0.2091 | 0.0464 | 0.236 | 0.0468 | -0.0534 | 0.1153 | -0.0452 | 0.1627 | 1.9866 | 32.0405 | 45.1864 | 6 | 2.6807 | 0.0577 | 0.0396 | 4.0947 | -0.6679 | 2.1652 | -0.0199 | 0.0224 | 0.1739 | -0.2449 | 0.0204 | 0.1761 | 0.0759 | -0.2964 | -0.0001 | 0.0718 | -0.0078 | -0.0001 | 0.1525 | -0.0456 | 0.1482 | -3.2094 | 42.0318 | 46.0409 | 7 | 2.0598 | 0.5273 | -0.5229 | 3.0603 | -0.5583 | 2.197 | -0.0001 | -0.0431 | 0.1096 | -0.0568 | -0.0594 | 0.1383 | -0.0475 | -0.0564 | 0.0212 | 0.0527 | -0.0178 | 0.0157 | 0.1627 | -0.0536 | 0.1068 | 2.0912 | 47.9087 | 49.6916 | 8 | 1.4252 | 0.0699 | 1.0363 | 3.9346 | -1.5252 | 3.324 | 0.0843 | -0.3079 | 0.1912 | 0.4701 | -0.0526 | 0.0592 | -0.3623 | -0.0829 | -0.0106 | 0.1159 | -0.0348 | 0.0312 | 0.211 | -0.0724 | 0.1385 | 5.6304 | 53.7841 | 56.8674 | 9 | 6.9219 | -1.9361 | -1.5737 | 7.6461 | -0.1707 | 8.0226 | 0.3842 | -0.9314 | 0.4271 | 1.7285 | -0.1355 | -0.0484 | -0.3492 | -0.0579 | -0.1599 | 0.5918 | -0.2511 | 0.0182 | 0.616 | -0.141 | 0.4618 | 8.932 | 54.7228 | 62.8795 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 28 through 44 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 45 through 81 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 82 through 123 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 124 through 159 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 160 through 197 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 198 through 217 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 218 through 273 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 274 through 301 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 302 through 319 ) | | | | | | | | |
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