ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.19.2_4158: ???)精密化 | Aimless | | データスケーリング | DIALS | | 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 / 解像度: 2.1→44.75 Å / SU ML: 0.26 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 28.63 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2592 | 1698 | 4.98 % |
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Rwork | 0.2142 | - | - |
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obs | 0.2165 | 34098 | 99.9 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 2.1→44.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4248 | 0 | 49 | 148 | 4445 |
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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 | 4438 | X-RAY DIFFRACTION | f_angle_d0.555 | 6050 | X-RAY DIFFRACTION | f_dihedral_angle_d11.617 | 1545 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 664 | X-RAY DIFFRACTION | f_plane_restr0.004 | 785 | | | | | |
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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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2.1-2.16 | 0.3351 | 137 | 0.3283 | 2661 | X-RAY DIFFRACTION | 100 | 2.16-2.23 | 0.3221 | 143 | 0.311 | 2658 | X-RAY DIFFRACTION | 100 | 2.23-2.31 | 0.3206 | 144 | 0.2834 | 2647 | X-RAY DIFFRACTION | 100 | 2.31-2.4 | 0.2829 | 138 | 0.2771 | 2653 | X-RAY DIFFRACTION | 100 | 2.4-2.51 | 0.3495 | 135 | 0.2566 | 2672 | X-RAY DIFFRACTION | 100 | 2.51-2.65 | 0.3223 | 139 | 0.2559 | 2688 | X-RAY DIFFRACTION | 100 | 2.65-2.81 | 0.277 | 140 | 0.2531 | 2660 | X-RAY DIFFRACTION | 100 | 2.81-3.03 | 0.3016 | 150 | 0.2385 | 2705 | X-RAY DIFFRACTION | 100 | 3.03-3.33 | 0.2458 | 137 | 0.2164 | 2706 | X-RAY DIFFRACTION | 100 | 3.33-3.82 | 0.2447 | 140 | 0.1956 | 2732 | X-RAY DIFFRACTION | 100 | 3.82-4.81 | 0.1978 | 144 | 0.1598 | 2743 | X-RAY DIFFRACTION | 100 | 4.81-44.75 | 0.2363 | 151 | 0.18 | 2875 | 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 | 0.8736 | 0.8134 | 0.5877 | 1.0429 | 0.4086 | 0.3525 | 0.512 | -0.8636 | -0.08 | -0.103 | -0.3056 | 0.2278 | 0.8454 | 1.0807 | 0.4824 | -1.5047 | -0.2536 | 0.0127 | 0.6502 | 0.0672 | 0.2512 | -0.9742 | 3.8797 | 25.2503 | 2 | 0.1111 | -0.0162 | -0.0741 | 0.0575 | 0.0776 | 0.0122 | -0.2262 | 0.3216 | 0.7011 | -0.6087 | -0.0298 | 0.7229 | -0.6138 | -0.5113 | 0.0032 | 0.5051 | 0.0696 | 0.048 | 0.4147 | -0.0773 | 0.3986 | -13.1806 | 9.9978 | 42.4627 | 3 | 2.1167 | -1.1301 | -0.5112 | 1.5593 | 0.6643 | 1.9314 | 0.0691 | 0.0479 | 0.3711 | -0.0606 | 0.2122 | -0.0368 | -2.2931 | 0.6086 | 0.5261 | 0.9246 | -0.4671 | -0.0126 | 0.4214 | 0.0025 | 0.282 | 0.2819 | 20.2529 | 9.752 | 4 | 1.7144 | 0.4603 | -0.659 | 1.1215 | -1.6115 | 1.0905 | 0.185 | 0.2398 | -0.144 | 0.7315 | -0.2457 | 0.2202 | 0.4041 | 0.1961 | -0.1783 | 0.5592 | -0.1185 | 0.0657 | 0.121 | 0.0016 | 0.3311 | -2.3265 | 22.2593 | -24.5201 | 5 | 2.0122 | -0.3509 | -0.8257 | 1.8919 | -0.6767 | 1.2834 | 0.0187 | 0.0982 | -0.2014 | 0.4734 | -0.0894 | 0.5435 | 0.0021 | -0.0424 | -0.0531 | 0.3803 | -0.0381 | 0.1147 | 0.1934 | -0.0341 | 0.3631 | -8.04 | 24.1879 | -29.8243 | 6 | 0.961 | 0.5304 | -0.7739 | 1.3948 | -0.5217 | 1.5195 | -0.2404 | 0.0964 | -0.1615 | -0.1463 | 0.3612 | -0.1254 | 0.3463 | 0.9467 | 0.1781 | 0.3226 | 0.0803 | 0.0283 | 0.6632 | -0.1392 | 0.3053 | 3.9473 | -0.5346 | 0.5397 | 7 | 0.1364 | 0.3824 | 0.0855 | 0.7518 | 0.5981 | 0.3947 | 0.021 | 0.1396 | -0.2132 | -0.7991 | 0.0989 | 0.4984 | -0.2397 | 0.3369 | 0.0605 | 0.3584 | 0.0132 | -0.1345 | 0.4042 | 0.0222 | 0.2914 | -5.3967 | 5.856 | 5.5032 | 8 | 0.4291 | -0.3112 | 0.0161 | 0.8462 | 0.7851 | 4.2466 | -0.0607 | -0.1381 | -0.1408 | -0.0172 | 0.2996 | -0.067 | 0.5002 | 1.0985 | 0.2021 | 0.2582 | 0.0009 | 0.0012 | 0.5222 | -0.0445 | 0.315 | 0.1357 | -0.0985 | 5.2431 | 9 | -0.0509 | 0.3264 | 0.3569 | 0.2588 | 0.3136 | 0.3505 | -0.1035 | 0.2183 | -0.0128 | -0.3471 | 0.1646 | -0.0195 | 0.0868 | -0.2045 | -0.0001 | 0.3954 | 0.008 | 0.0837 | 0.2659 | -0.0224 | 0.3912 | 0.6719 | 13.2433 | -34.7469 | 10 | 0.2939 | -0.3298 | 0.4997 | 2.3598 | 0.1755 | 0.7635 | 0.0873 | -0.0778 | -0.0434 | 0.4657 | -0.2592 | 0.0019 | -0.0255 | -0.0886 | -0.0743 | 0.4518 | -0.0775 | 0.034 | 0.2149 | 0.0276 | 0.3382 | 0.5789 | 11.4735 | -24.9176 | 11 | 0.9434 | 0.0744 | 0.4159 | 0.6208 | 0.5533 | 0.9148 | -0.1226 | -0.0388 | 0.0704 | -0.3477 | -0.0495 | -0.4159 | 0.1845 | 0.2207 | -0.0032 | 0.4528 | 0.0236 | 0.1007 | 0.2019 | 0.0401 | 0.4261 | 8.0884 | 9.5351 | -33.2077 | 12 | 0.4392 | 0.2512 | -0.0407 | 0.4876 | -0.1419 | 0.0367 | -0.146 | -0.2421 | -0.1325 | 0.1721 | -0.1949 | 0.3169 | 0.6659 | -0.7533 | 0 | 0.5977 | -0.0546 | 0.0032 | 0.5072 | 0.0595 | 0.4521 | -11.8062 | -0.1917 | 36.5545 | 13 | 0.6876 | 0.2085 | -0.4634 | 0.4396 | -0.0208 | 0.4662 | 0.4253 | -0.051 | -0.3775 | -0.4765 | -0.7549 | 0.2067 | 0.3491 | -0.0572 | -0.0252 | 0.4971 | 0.1444 | -0.0902 | 0.3342 | -0.0027 | 0.3268 | -3.1297 | -2.5664 | 26.8795 | 14 | 1.5315 | 0.4269 | -0.9438 | 0.676 | -0.3192 | 0.7888 | 0.7028 | 0.2233 | 0.1747 | -0.0425 | -0.3615 | -0.1854 | -0.4607 | 0.6433 | 0.117 | 0.5346 | -0.0006 | -0.0315 | 0.4658 | 0.0136 | 0.2814 | -2.386 | 8.4832 | 32.1933 | 15 | 0.7296 | 0.2728 | -0.1621 | 1.7131 | 0.4808 | 0.6092 | 0.2674 | 0.0727 | -0.323 | 1.1142 | 0.098 | -0.1944 | 1.4566 | 0.8128 | 0.0825 | 0.6689 | 0.1758 | -0.2483 | 0.5416 | -0.0368 | 0.3661 | -0.4003 | -3.3164 | 37.3901 | 16 | 0.1863 | -0.1893 | -0.3839 | 0.6425 | -0.239 | 1.4386 | -0.0202 | 0.0522 | -0.1054 | -0.0772 | 0.4961 | 0.0222 | -0.6001 | 0.8049 | 0.0947 | 0.2077 | -0.008 | -0.0191 | 0.4084 | 0.0218 | 0.314 | -6.5907 | 6.7812 | 38.252 | 17 | 0.4127 | -0.1485 | 0.4858 | 0.0831 | -0.171 | 0.5298 | -0.803 | -0.6855 | -0.0793 | 0.0592 | 0.0403 | 0.239 | 0.1332 | 0.6693 | -0.18 | 0.1958 | 0.2119 | -0.1277 | 1.2644 | 0.0646 | 0.3282 | 7.2252 | -0.6112 | 23.0961 |
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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 'N' and (resid 109 through 122 )2 | X-RAY DIFFRACTION | 2 | chain 'N' and (resid 123 through 129 )3 | X-RAY DIFFRACTION | 3 | chain 'L' and (resid 2 through 105 )4 | X-RAY DIFFRACTION | 4 | chain 'L' and (resid 106 through 134 )5 | X-RAY DIFFRACTION | 5 | chain 'L' and (resid 135 through 217 )6 | X-RAY DIFFRACTION | 6 | chain 'H' and (resid 2 through 40 )7 | X-RAY DIFFRACTION | 7 | chain 'H' and (resid 41 through 51 )8 | X-RAY DIFFRACTION | 8 | chain 'H' and (resid 52 through 119 )9 | X-RAY DIFFRACTION | 9 | chain 'H' and (resid 120 through 145 )10 | X-RAY DIFFRACTION | 10 | chain 'H' and (resid 146 through 191 )11 | X-RAY DIFFRACTION | 11 | chain 'H' and (resid 192 through 225 )12 | X-RAY DIFFRACTION | 12 | chain 'N' and (resid 2 through 26 )13 | X-RAY DIFFRACTION | 13 | chain 'N' and (resid 27 through 40 )14 | X-RAY DIFFRACTION | 14 | chain 'N' and (resid 41 through 53 )15 | X-RAY DIFFRACTION | 15 | chain 'N' and (resid 54 through 84 )16 | X-RAY DIFFRACTION | 16 | chain 'N' | | | | | | | | | | | | | | | |
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