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-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | MLPHARE | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.8→42.09 Å / SU ML: 0.37 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 28.4
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2565 | 701 | 5.27 % |
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Rwork | 0.2198 | - | - |
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obs | 0.2218 | 13298 | 99.78 % |
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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 mean: 79.4 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.8→42.09 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3366 | 0 | 42 | 20 | 3428 |
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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_d0.002 | 3457 | X-RAY DIFFRACTION | f_angle_d0.469 | 4643 | X-RAY DIFFRACTION | f_dihedral_angle_d18.498 | 2103 | X-RAY DIFFRACTION | f_chiral_restr0.04 | 504 | X-RAY DIFFRACTION | f_plane_restr0.002 | 592 | | | | | |
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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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2.7857-3.0008 | 0.3553 | 130 | 0.3005 | 2442 | X-RAY DIFFRACTION | 99 | 3.0008-3.3027 | 0.3277 | 149 | 0.2688 | 2438 | X-RAY DIFFRACTION | 100 | 3.3027-3.7803 | 0.2751 | 141 | 0.2415 | 2471 | X-RAY DIFFRACTION | 100 | 3.7803-4.7617 | 0.2284 | 144 | 0.2048 | 2530 | X-RAY DIFFRACTION | 100 | 4.7617-42.095 | 0.2285 | 137 | 0.1942 | 2716 | X-RAY DIFFRACTION | 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 | 4.0772 | 2.2937 | -0.7998 | 2.9556 | -1.1864 | 4.3505 | -0.3343 | -0.4191 | -0.2252 | 0.3129 | -0.1416 | 0.0287 | 1.0782 | 0.0068 | 0.4971 | 0.8455 | 0.0482 | 0.0301 | 0.4346 | -0.0397 | 0.6383 | 25.96 | 17.1423 | 34.0168 | 2 | 6.0081 | 2.1334 | 3.4441 | 5.1611 | 1.9254 | 5.6918 | 0.111 | 0.3527 | -0.4519 | -1.0535 | 0.1292 | -0.5562 | 1.1068 | 1.8814 | 0.0412 | 0.7599 | 0.2451 | 0.1785 | 0.9286 | -0.1777 | 0.6313 | 37.3403 | 12.8136 | 19.872 | 3 | 5.0875 | -2.2671 | 2.4352 | 8.4731 | 1.6744 | 3.402 | 0.6936 | -0.2012 | -0.4843 | 0.6102 | -0.574 | -0.3831 | 2.2782 | 0.5062 | 0.0997 | 1.194 | 0.1974 | -0.0799 | 0.5467 | -0.0406 | 0.7666 | 31.6479 | 6.705 | 27.6617 | 4 | 3.4537 | 0.877 | 0.5861 | 8.0054 | -4.683 | 8.5924 | -0.1613 | 0.5136 | -1.1295 | -0.5999 | 0.4699 | -0.4372 | -0.0186 | 0.5914 | -0.4348 | 0.5453 | -0.0597 | 0.1431 | 0.9551 | -0.0575 | 0.5681 | 34.2078 | 28.4977 | 5.3879 | 5 | 6.3672 | 3.4692 | -1.4536 | 3.4172 | -1.8199 | 1.022 | -0.3661 | 0.8311 | 0.2444 | -0.1496 | 0.8416 | 0.2111 | 1.8891 | 0.341 | -0.2859 | 1.6812 | 0.1377 | 0.1241 | 0.2971 | -0.2699 | 0.6553 | 29.6633 | 10.0275 | 12.5926 | 6 | 3.4691 | -0.7742 | -0.6246 | 4.9143 | -1.4044 | 3.415 | 0.2566 | 0.507 | -0.2611 | 0.3082 | -0.1201 | 0.9141 | 1.2143 | -0.4119 | -0.0386 | 0.8903 | -0.1519 | -0.1035 | 0.5341 | -0.0741 | 0.5601 | 20.9099 | 16.0931 | 16.0047 | 7 | 4.619 | -2.2448 | 0.4352 | 1.5408 | -0.0225 | 3.1615 | -0.0411 | 0.1132 | 0.0798 | 0.0261 | 0.1287 | 0.303 | 0.5084 | -0.3712 | -0.1273 | 0.4892 | -0.0649 | -0.007 | 0.3165 | -0.0086 | 0.4846 | 20.118 | 25.6988 | 25.3385 | 8 | 4.6125 | 0.1533 | -0.194 | 1.7522 | -0.8493 | 2.8645 | 0.0477 | 0.4411 | -0.0651 | 0.0653 | -0.0409 | -0.5038 | 1.1816 | 0.9444 | -0.1075 | 1.1717 | 0.4149 | -0.0439 | 0.69 | -0.109 | 0.4524 | 39.9485 | 10.9593 | 41.3613 | 9 | 4.2096 | -0.7186 | 0.1187 | 2.1621 | -0.69 | 4.7164 | -0.0227 | 0.3517 | 0.1293 | -0.3235 | 0.23 | 0.0068 | 0.5183 | 0.3072 | -0.1853 | 0.682 | 0.2095 | -0.0675 | 0.4702 | 0.0615 | 0.5563 | 35.2608 | 22.0627 | 45.3532 | 10 | 3.2768 | 0.9964 | 0.5652 | 5.3216 | -0.6978 | 7.6774 | 0.0533 | -0.9767 | 0.547 | 0.2382 | 0.0956 | -0.3676 | -0.5089 | 1.2529 | -0.1267 | 0.796 | 0.1477 | -0.0052 | 1.0276 | -0.0847 | 0.7939 | 61.4031 | 31.9925 | 43.6368 | 11 | 9.4492 | 4.6389 | 1.184 | 2.47 | 0.6208 | 4.603 | -0.1188 | -0.0748 | 0.5462 | 1.1613 | 0.27 | 0.1644 | -0.0889 | -0.0454 | -0.1824 | 0.8142 | 0.2066 | -0.0199 | 0.5503 | -0.0383 | 0.7509 | 39.9836 | 27.5033 | 54.7179 | 12 | 5.1617 | 0.1412 | -0.5512 | 2.358 | 0.5283 | 3.3354 | -0.1891 | -0.3759 | -0.2766 | 0.4179 | 0.1554 | -0.5398 | 0.9977 | 0.8782 | -0.1589 | 0.8592 | 0.3354 | -0.0539 | 0.7781 | -0.018 | 0.6111 | 50.0081 | 19.0873 | 53.8306 | 13 | 4.3935 | -0.0601 | 0.0969 | 2.8965 | -0.0535 | 3.7054 | -0.5384 | 0.1348 | -0.3328 | 0.5133 | 0.5934 | -0.5867 | 1.1962 | 1.1219 | -0.0658 | 0.9797 | 0.4677 | -0.0752 | 0.918 | -0.1206 | 0.6198 | 51.3062 | 9.6179 | 44.6033 |
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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 2 through 47 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 48 through 61 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 62 through 80 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 81 through 97 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 98 through 122 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 123 through 170 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 171 through 211 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 2 through 37 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 38 through 80 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 81 through 105 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 106 through 122 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 123 through 170 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 171 through 211 ) | | | | | | | | | | | | |
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