ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
PHENIX | 1.8.2_1309精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | SERGUI | control programデータ収集 | | HKL-2000 | | データ削減 | | HKL-2000 | | データスケーリング | | PHENIX | (Phaser)位相決定 | | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.794→24.72 Å / Occupancy max: 2 / Occupancy min: 0.06 / SU ML: 0.19 / σ(F): 0 / 位相誤差: 22.15 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2034 | 1928 | 6.24 % |
---|
Rwork | 0.1696 | - | - |
---|
obs | 0.1717 | 30922 | 92.98 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
---|
原子変位パラメータ | Biso max: 107.94 Å2 / Biso mean: 38.2818 Å2 / Biso min: 14.99 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.794→24.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2173 | 0 | 10 | 197 | 2380 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.007 | 2381 | X-RAY DIFFRACTION | f_angle_d0.894 | 3239 | X-RAY DIFFRACTION | f_chiral_restr0.061 | 367 | X-RAY DIFFRACTION | f_plane_restr0.004 | 430 | X-RAY DIFFRACTION | f_dihedral_angle_d14.35 | 901 | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
1.794-1.8389 | 0.355 | 85 | 0.2796 | 1195 | 1280 | 55 | 1.8389-1.8886 | 0.317 | 110 | 0.2502 | 1685 | 1795 | 75 | 1.8886-1.9441 | 0.2847 | 122 | 0.2204 | 1938 | 2060 | 88 | 1.9441-2.0069 | 0.266 | 146 | 0.202 | 2111 | 2257 | 94 | 2.0069-2.0786 | 0.2285 | 138 | 0.1693 | 2121 | 2259 | 96 | 2.0786-2.1617 | 0.198 | 147 | 0.1731 | 2212 | 2359 | 98 | 2.1617-2.26 | 0.2015 | 144 | 0.1655 | 2171 | 2315 | 98 | 2.26-2.3791 | 0.1874 | 147 | 0.1695 | 2198 | 2345 | 99 | 2.3791-2.528 | 0.2138 | 147 | 0.1746 | 2213 | 2360 | 99 | 2.528-2.723 | 0.198 | 147 | 0.1707 | 2211 | 2358 | 99 | 2.723-2.9966 | 0.2121 | 148 | 0.1733 | 2218 | 2366 | 100 | 2.9966-3.4292 | 0.1908 | 148 | 0.1661 | 2223 | 2371 | 100 | 3.4292-4.3167 | 0.1737 | 149 | 0.1463 | 2234 | 2383 | 100 | 4.3167-24.72 | 0.2004 | 150 | 0.1687 | 2264 | 2414 | 99 |
|
---|
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) |
---|
1 | 0.6401 | 0.0122 | -0.08 | 4.4664 | 4.9514 | 4.8004 | 0.0603 | -0.0022 | -0.2552 | 0.6317 | 0.6023 | -1.3599 | 0.523 | 0.4413 | -0.7374 | 0.3074 | 0.053 | -0.0299 | 0.3188 | -0.0651 | 0.3814 | -2.021 | -30.6699 | -15.805 | 2 | 4.99 | 1.8159 | 0.078 | 3.6607 | -0.1845 | 3.7349 | 0.2373 | -0.1094 | -0.1206 | 0.0257 | -0.0639 | 0.4466 | 0.0146 | -0.3893 | -0.154 | 0.1543 | -0.0213 | -0.0218 | 0.162 | -0.0089 | 0.2227 | -15.735 | -16.9673 | -1.2511 | 3 | 6.7114 | -4.1909 | 3.7387 | 6.3609 | 0.7002 | 4.6868 | 0.458 | -0.6311 | -0.9292 | -1.554 | -0.1418 | 0.9117 | 1.6587 | -0.0502 | -0.3667 | 0.6648 | -0.0164 | 0.0067 | 0.3421 | 0.1497 | 0.2814 | -17.6882 | -22.7919 | 8.4049 | 4 | 9.8636 | 5.5242 | -6.5304 | 5.7006 | -5.1721 | 5.1524 | -0.087 | -0.5955 | -0.1122 | 1.03 | -0.2779 | -0.3377 | 0.1192 | 0.8523 | 0.4454 | 0.3191 | 0.0446 | -0.0192 | 0.2691 | -0.0059 | 0.209 | -9.03 | -14.566 | 8.3774 | 5 | 5.8973 | -3.5469 | -3.8095 | 6.196 | 2.4799 | 5.9929 | -0.145 | -1.0359 | 0.0769 | 0.5609 | 0.2964 | -0.275 | -0.0057 | 0.664 | -0.0613 | 0.1263 | -0.0025 | -0.0497 | 0.2718 | 0.005 | 0.1915 | -14.9331 | -7.2322 | 4.8234 | 6 | 5.8051 | -3.5859 | -3.8732 | 6.639 | 1.9484 | 2.7623 | -0.7565 | -0.2722 | -0.9418 | 0.9092 | 0.2385 | 0.6491 | 0.5536 | -0.9298 | 0.4288 | 0.2474 | 0.0018 | 0.0368 | 0.4665 | 0.0684 | 0.2463 | -23.4654 | -9.383 | 9.8364 | 7 | 1.0257 | -2.9373 | -2.8142 | 7.3403 | 5.7256 | 6.9987 | 0.112 | 0.1907 | 0.0897 | -0.4867 | -0.1267 | -0.0726 | 0.1219 | -0.2308 | -0.0112 | 0.2508 | 0.0087 | 0.0043 | 0.2631 | 0.0127 | 0.1864 | -10.2787 | -18.312 | -17.3139 | 8 | 2.7704 | 2.776 | -0.9864 | 7.3243 | -1.4019 | 4.6764 | 0.2004 | 0.4117 | -0.0293 | -0.3843 | -0.0518 | 0.2916 | -0.2879 | -0.5889 | -0.1522 | 0.3375 | 0.0556 | -0.019 | 0.3285 | 0.103 | 0.3265 | -14.6592 | -38.0375 | -27.5416 | 9 | 1.6223 | 0.2243 | -0.1351 | 4.6177 | -6.4834 | 7.4779 | -0.0169 | 0.1621 | 0.425 | 0.5808 | 0.6849 | 0.8325 | -0.6864 | -0.5854 | -0.6773 | 0.2972 | 0.0629 | 0.0518 | 0.2992 | 0.0921 | 0.3414 | -14.1311 | -41.8942 | -13.4178 | 10 | 6.0118 | 1.0831 | 1.4853 | 1.8578 | 0.7967 | 1.507 | -0.0663 | -0.0299 | 0.2929 | -0.0059 | 0.0128 | -0.1692 | -0.1228 | 0.107 | 0.0375 | 0.2136 | -0.0228 | 0.0003 | 0.2057 | 0.03 | 0.2651 | -1.937 | -53.4635 | 1.5197 | 11 | 6.8339 | -3.3139 | -1.5416 | 5.5164 | -0.1445 | 0.5871 | 0.0446 | -0.7402 | 0.7048 | -0.3501 | -0.1221 | -0.1414 | -2.0037 | 0.0537 | -0.0124 | 0.72 | 0.1299 | 0.0123 | 0.3762 | -0.1988 | 0.4649 | 1.8476 | -49.6448 | 10.9259 | 12 | 5.2033 | -3.2562 | 1.2111 | 3.6606 | -1.1383 | 5.251 | -0.5112 | -0.97 | 0.1025 | 0.6443 | 0.5806 | 0.152 | -0.6515 | -0.3156 | -0.0452 | 0.2689 | 0.0687 | 0.0231 | 0.3076 | -0.0086 | 0.2483 | -0.4757 | -60.2782 | 11.5559 | 13 | 3.2065 | -3.4912 | 4.6929 | 8.7607 | -7.1175 | 9.4648 | 0.2075 | 0.2527 | 0.0815 | -0.5725 | -0.1342 | 0.0253 | -0.099 | 0.3673 | -0.1325 | 0.261 | 0.0234 | 0.0261 | 0.2463 | -0.0221 | 0.2771 | -6.5038 | -54.4444 | -13.7255 | 14 | 6.1189 | 3.5623 | 3.4487 | 3.4267 | 4.5412 | 8.5744 | 0.1884 | 0.7072 | -0.2764 | -0.9843 | 0.2624 | -0.5909 | 0.8041 | 0.8328 | -0.356 | 0.539 | 0.0903 | -0.0125 | 0.321 | -0.0812 | 0.2322 | -3.6585 | -37.5156 | -28.8955 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 1 through 26 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 49 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 50 through 60 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 61 through 73 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 74 through 81 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 82 through 94 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 95 through 118 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 119 through 140 )A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 3 through 26 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 27 through 46 )B0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 47 through 60 )B0 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 61 through 94 )B0 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 95 through 118 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|