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 | HKL-2000 | | データスケーリング | CrystFEL | | データ削減 | PHENIX | | 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→29.2 Å / SU ML: 0.32 / 交差検証法: FREE R-VALUE / σ(F): 0.03 / 位相誤差: 28.97 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2266 | 859 | 2.42 % |
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Rwork | 0.1886 | - | - |
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obs | 0.1896 | 35449 | 88.59 % |
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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→29.2 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3324 | 0 | 195 | 127 | 3646 |
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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_d0.004 | 3640 | X-RAY DIFFRACTION | f_angle_d0.681 | 4967 | X-RAY DIFFRACTION | f_dihedral_angle_d12.673 | 1419 | X-RAY DIFFRACTION | f_chiral_restr0.072 | 600 | X-RAY DIFFRACTION | f_plane_restr0.005 | 612 | | | | | |
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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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2-2.13 | 0.366 | 103 | 0.4009 | 4149 | X-RAY DIFFRACTION | 65 | 2.13-2.29 | 0.3208 | 129 | 0.3062 | 5221 | X-RAY DIFFRACTION | 81 | 2.29-2.52 | 0.323 | 146 | 0.2414 | 5850 | X-RAY DIFFRACTION | 91 | 2.52-2.88 | 0.2414 | 155 | 0.206 | 6231 | X-RAY DIFFRACTION | 97 | 2.88-3.63 | 0.2142 | 160 | 0.1693 | 6474 | X-RAY DIFFRACTION | 99 | 3.63-29.2 | 0.2 | 166 | 0.163 | 6665 | 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 | 1.5567 | 0.3588 | 0.2554 | 2.0454 | -0.6267 | 4.5369 | -0.667 | 0.7313 | 0.4354 | -3.6062 | 0.2564 | 0.0421 | -0.5032 | 0.2085 | -0.189 | 2.3655 | -0.377 | 0.2648 | 0.6234 | 0.1266 | 0.4695 | -34.243 | 12.6226 | 8.5218 | 2 | 5.154 | 0.573 | 1.4657 | 3.3019 | 0.7343 | 3.4477 | -0.1809 | -0.643 | 0.4368 | 0.264 | 0.1085 | -0.0113 | -0.0388 | -0.018 | 0.0839 | 0.2162 | 0.0331 | 0.0261 | 0.3349 | -0.0643 | 0.3645 | -31.1581 | 7.0349 | 40.2294 | 3 | 6.0086 | 0.0391 | 3.1598 | 3.6561 | -1.31 | 8.9126 | -0.0267 | 0.1077 | -0.4166 | -0.3072 | -0.0368 | 0.0374 | 0.4658 | -0.5686 | -0.0046 | 0.2693 | -0.0404 | 0.038 | 0.3186 | -0.0841 | 0.4123 | -10.7824 | -14.5261 | 20.306 | 4 | 6.5442 | 1.2591 | 3.6424 | 6.7713 | 1.0433 | 2.0951 | -0.1391 | 1.5113 | -1.1539 | -1.3805 | 0.3588 | 0.0595 | -0.2679 | 0.6261 | -0.1811 | 0.6334 | -0.0684 | -0.0163 | 0.9673 | -0.2457 | 0.5182 | -8.7323 | -15.4853 | 1.6647 | 5 | 9.8735 | 3.4827 | 6.7182 | 4.4087 | 2.6565 | 5.1237 | 0.5485 | 0.7497 | -0.5447 | -0.2818 | -0.1686 | 0.0463 | 0.3646 | -0.0045 | -0.4715 | 0.5317 | -0.0194 | 0.0292 | 0.8098 | -0.2283 | 0.4699 | -11.3832 | -19.0504 | 6.8211 | 6 | 5.8774 | 0.7192 | 1.363 | 4.9156 | 1.0669 | 1.9752 | -0.0483 | 0.9496 | 0.0494 | -0.6377 | 0.1613 | -0.2123 | -0.4567 | 0.674 | -0.1153 | 0.3497 | -0.0732 | 0.0687 | 0.4529 | -0.0464 | 0.3877 | -4.3114 | -10.897 | 12.9411 | 7 | 2.4162 | -0.5007 | -4.4238 | 3.1342 | 0.1668 | 8.5052 | -0.1182 | -0.4209 | 0.2485 | 0.3453 | 0.2431 | 0.2274 | 0.047 | -0.0158 | -0.1032 | 0.2787 | 0.0632 | -0.0172 | 0.3333 | 0.0093 | 0.3416 | -21.4402 | -2.7934 | 42.2103 | 8 | 7.7839 | 1.0435 | -1.9503 | 5.7583 | -1.0957 | 4.2736 | -0.1517 | -0.4511 | -0.4482 | 0.2419 | 0.1614 | 0.3893 | 0.304 | -0.169 | 0.0238 | 0.2125 | 0.0251 | -0.0019 | 0.3324 | 0.0265 | 0.3142 | -22.8858 | -8.0449 | 39.312 | 9 | 5.9147 | 5.9493 | -5.4776 | 6.753 | -5.0543 | 5.358 | -0.4235 | -1.0315 | -1.0567 | 0.3173 | 0.3915 | 0.4964 | 0.8406 | 0.0695 | 0.1918 | 0.5206 | 0.0705 | 0.0885 | 0.6712 | 0.2461 | 0.6913 | -22.3933 | -14.0419 | 47.1463 | 10 | 9.2168 | 1.0727 | -6.0319 | 4.512 | -0.8194 | 7.6348 | -0.1367 | -0.9164 | -0.5137 | 0.6572 | 0.2317 | -0.2714 | 0.1545 | 0.0626 | -0.0739 | 0.3783 | 0.1043 | -0.0881 | 0.516 | 0.0608 | 0.3621 | -12.2099 | -10.2919 | 43.9926 |
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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 223 through 321 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 322 through 428 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 222 through 249 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 250 through 264 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 265 through 286 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 287 through 321 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 322 through 357 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 358 through 403 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 404 through 413 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 414 through 428 ) | | | | | | | | | |
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