ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.15.2_3472: ???)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | 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: 2.603→29.178 Å / SU ML: 0.39 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 25.69 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2462 | 1616 | 5.02 % |
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Rwork | 0.2066 | - | - |
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obs | 0.2086 | 32221 | 96.76 % |
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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: 2.603→29.178 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5659 | 0 | 4 | 32 | 5695 |
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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 | 5742 | X-RAY DIFFRACTION | f_angle_d0.63 | 7791 | X-RAY DIFFRACTION | f_dihedral_angle_d21.795 | 2042 | X-RAY DIFFRACTION | f_chiral_restr0.043 | 954 | X-RAY DIFFRACTION | f_plane_restr0.004 | 1004 | | | | | |
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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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2.6031-2.6797 | 0.3795 | 133 | 0.3336 | 2448 | X-RAY DIFFRACTION | 94 | 2.6797-2.7661 | 0.3109 | 169 | 0.2963 | 2549 | X-RAY DIFFRACTION | 98 | 2.7661-2.8649 | 0.3001 | 146 | 0.262 | 2569 | X-RAY DIFFRACTION | 99 | 2.8649-2.9795 | 0.2942 | 118 | 0.2559 | 2584 | X-RAY DIFFRACTION | 99 | 2.9795-3.1149 | 0.2918 | 113 | 0.248 | 2594 | X-RAY DIFFRACTION | 98 | 3.1149-3.2789 | 0.2903 | 141 | 0.2552 | 2579 | X-RAY DIFFRACTION | 98 | 3.2789-3.4841 | 0.2696 | 131 | 0.2225 | 2554 | X-RAY DIFFRACTION | 98 | 3.4841-3.7525 | 0.2484 | 143 | 0.201 | 2582 | X-RAY DIFFRACTION | 98 | 3.7525-4.1292 | 0.2431 | 128 | 0.1769 | 2561 | X-RAY DIFFRACTION | 97 | 4.1292-4.7246 | 0.1885 | 141 | 0.175 | 2529 | X-RAY DIFFRACTION | 96 | 4.7246-5.9442 | 0.2223 | 124 | 0.1866 | 2543 | X-RAY DIFFRACTION | 95 | 5.9442-29.178 | 0.2118 | 129 | 0.1729 | 2513 | X-RAY DIFFRACTION | 92 |
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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 | 5.2038 | -0.844 | 2.777 | 6.9824 | -0.3274 | 7.4103 | 0.3895 | 1.405 | -0.7832 | 0.386 | -1.7057 | -2.5522 | 0.9536 | 1.6194 | 1.0974 | 0.4278 | -0.0068 | 0.0087 | 0.7564 | 0.3156 | 0.9566 | -41.5673 | -40.1436 | 41.6866 | 2 | 3.8699 | -0.2083 | -3.3022 | 5.1555 | -3.6405 | 9.9228 | 0.6387 | -0.622 | 0.9867 | 0.4547 | -0.4641 | -0.4702 | -0.5482 | 1.1482 | -0.1228 | 0.395 | -0.1127 | -0.0242 | 0.5139 | 0.0068 | 0.5711 | -50.2435 | -32.2136 | 45.5979 | 3 | 2.9931 | -1.8016 | 5.1831 | 3.6686 | -1.6858 | 3.6298 | 0.1931 | -1.5556 | -0.1768 | 0.4417 | 0.0856 | 0.1634 | 0.2393 | -1.6772 | -0.195 | 0.4783 | -0.0456 | 0.1032 | 0.7117 | 0.0566 | 0.4449 | -79.5246 | -32.1582 | 40.2134 | 4 | 9.7019 | 2.1165 | 0.8354 | 6.6612 | -0.3725 | 8.4953 | 0.1711 | 0.0564 | -0.7434 | -0.3468 | -0.0213 | 0.287 | 1.0937 | -1.0128 | -0.0983 | 0.4699 | -0.0524 | 0.006 | 0.3911 | 0.0147 | 0.2888 | -82.5672 | -35.2262 | 28.4306 | 5 | 6.9816 | -2.5249 | -1.4283 | 0.6614 | -1.7861 | 6.3944 | 0.0925 | -0.1348 | -0.6821 | 0.3439 | 0.1066 | 0.3371 | 0.6533 | -0.0374 | -0.2536 | 0.5457 | -0.0626 | -0.0573 | 0.2276 | 0.0666 | 0.55 | -71.1438 | -22.9772 | 10.4055 | 6 | 9.2447 | 1.2037 | -2.061 | 6.2671 | -2.5553 | 4.0529 | 0.1907 | -1.061 | -0.4809 | 0.1182 | -0.1956 | -0.5763 | -0.0169 | 0.761 | 0.0148 | 0.378 | -0.0177 | -0.1034 | 0.4505 | 0.0809 | 0.4496 | -37.1426 | -12.1467 | 3.0684 | 7 | 2.3899 | -1.5343 | 2.7334 | 5.2014 | 0.0292 | 2.9768 | 0.9192 | 1.763 | -0.0507 | -0.6982 | -0.6395 | 0.323 | 0.3068 | 0.4633 | -0.2399 | 0.6767 | -0.0507 | 0.001 | 0.423 | 0.0996 | 0.3393 | -45.5357 | -11.8066 | -11.1898 | 8 | 9.7862 | 1.2192 | -2.6275 | 4.1122 | -0.7486 | 6.1895 | -0.2049 | 0.9129 | -0.0067 | -0.4378 | 0.2288 | 0.1477 | 0.1446 | -0.1204 | -0.0025 | 0.5123 | -0.0103 | -0.1164 | 0.2201 | 0.0339 | 0.2933 | -69.3091 | -14.7767 | -6.6953 | 9 | 7.2129 | 0.0926 | 1.3367 | 6.1595 | -0.2301 | 7.8213 | -0.1883 | -0.0406 | 0.8435 | -0.387 | 0.0651 | 0.5078 | -0.3121 | -0.6928 | 0.0766 | 0.3897 | 0.0316 | -0.0905 | 0.2469 | 0.0269 | 0.4814 | -77.0185 | -10.7472 | -1.7584 | 10 | 5.5386 | 2.7053 | 1.9101 | 2.5102 | 1.7576 | 9.6845 | -0.0196 | -0.486 | 1.3554 | -0.0209 | -0.5198 | 1.2052 | -1.4504 | -1.7984 | 0.28 | 0.6684 | 0.2835 | 0.071 | 0.625 | -0.0506 | 0.7192 | -83.0849 | -8.2493 | 6.4758 | 11 | 7.0595 | 4.5899 | 0.6123 | 3.504 | -1.1133 | 7.0413 | -0.0756 | 0.3632 | 0.1865 | -0.2447 | -0.1024 | -0.8031 | 0.1119 | 0.4006 | 0.1239 | 0.4062 | 0.0735 | 0.0926 | 0.3387 | 0.1221 | 0.5552 | -73.2982 | -23.3337 | 21.8388 | 12 | 7.4401 | 0.9679 | -1.6151 | 6.8983 | 0.3486 | 7.3891 | 0.3096 | -0.3955 | 2.1226 | 0.0276 | -0.4244 | -0.1534 | -1.3519 | -0.7799 | 0.1143 | 0.5635 | 0.0812 | -0.0558 | 0.449 | -0.1429 | 0.7942 | -62.8458 | -26.6325 | 44.7276 | 13 | 5.1864 | 0.0451 | 1.4461 | 1.8592 | -0.0573 | 9.9124 | 0.2539 | 0.1666 | 0.6573 | 0.037 | -0.2185 | -0.1986 | -0.0867 | 0.1815 | -0.0956 | 0.3043 | -0.0206 | 0.0688 | 0.2786 | 0.0846 | 0.5607 | -55.3088 | -35.2377 | 41.9892 | 14 | 8.5142 | 1.7431 | -5.2764 | 4.1562 | -3.9293 | 10.3395 | 0.1167 | -1.2621 | -0.4251 | 0.2761 | 0.0243 | 0.1649 | 0.3736 | -0.1906 | -0.1964 | 0.4575 | -0.1238 | -0.1 | 0.9325 | 0.1991 | 0.4 | -25.9394 | -34.1251 | 45.6701 | 15 | 5.3103 | 1.119 | 1.3234 | 4.0696 | -2.7868 | 8.0324 | 0.311 | -0.4616 | 0.1744 | 0.4035 | -0.2539 | 0.0248 | -0.9662 | 1.0694 | -0.0487 | 0.4407 | -0.1004 | 0.0501 | 0.6882 | 0.028 | 0.3361 | -18.2039 | -22.341 | 36.2155 | 16 | 6.7459 | -4.7045 | -3.4166 | 6.8475 | -0.2844 | 4.9819 | 0.5368 | 1.5874 | -2.2355 | -0.499 | -0.1827 | -0.7933 | 1.6174 | -1.0289 | -0.3351 | 0.6535 | -0.1279 | -0.0832 | 0.3999 | -0.0502 | 0.6556 | -53.296 | -18.9916 | -7.9174 | 17 | 4.2796 | -0.2126 | 0.2315 | 1.3905 | -2.8864 | 6.6334 | -0.1119 | -0.4244 | -0.0813 | -0.1376 | -0.0362 | -0.2707 | -0.1354 | 0.374 | 0.118 | 0.4976 | -0.033 | -0.0345 | 0.2277 | 0.0571 | 0.4922 | -45.8872 | -10.6064 | -2.1773 | 18 | 2.7024 | -4.4583 | 2.9893 | 9.6045 | -1.9148 | 9.2917 | -0.2227 | 0.2289 | 0.4882 | -1.326 | 0.476 | 0.3569 | -0.8903 | 1.408 | -0.1504 | 0.573 | -0.1642 | 0.0114 | 0.8275 | 0.2258 | 0.6337 | -19.2501 | -12.094 | -1.977 | 19 | 5.5072 | -1.4649 | 0.4855 | 9.557 | 0.5393 | 8.2645 | -0.06 | 0.5249 | 0.579 | -0.0555 | 0.3194 | -0.3687 | -0.6535 | 1.0596 | -0.2283 | 0.4964 | -0.0495 | 0.0583 | 0.8164 | 0.185 | 0.4322 | -16.9199 | -16.1491 | 8.8008 | 20 | 5.1047 | -0.0692 | -2.4641 | 7.1711 | -3.5531 | 9.8888 | 0.0084 | 0.5131 | 0.0026 | -0.7576 | 0.0396 | -0.1224 | 0.8607 | 1.3512 | 0.0031 | 0.4849 | 0.0113 | -0.0532 | 0.8672 | 0.0385 | 0.3808 | -16.1405 | -26.5435 | 6.2497 | 21 | 5.9141 | 2.2609 | -4.0187 | 2.2098 | -0.851 | 8.906 | 0.1259 | 1.0627 | -0.5258 | -1.1438 | -0.195 | -0.6473 | 1.3728 | 1.3553 | 0.2528 | 0.9443 | 0.3367 | 0.0256 | 1.2712 | -0.0487 | 0.661 | -8.3585 | -30.9897 | 9.5079 | 22 | 4.8253 | -0.1006 | 0.3276 | 6.9068 | -5.4079 | 9.1413 | -0.0364 | 0.7734 | -0.3118 | -0.6364 | 0.7694 | 0.9292 | 0.741 | -0.9813 | -0.7023 | 0.4783 | -0.0852 | -0.074 | 0.7419 | 0.0743 | 0.3818 | -24.588 | -28.2446 | 28.8255 |
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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 0 through 16 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 17 through 54 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 55 through 89 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 90 through 161 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 162 through 189 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 5 through 37 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 38 through 54 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 55 through 97 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 98 through 138 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 139 through 161 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 162 through 189 )12 | X-RAY DIFFRACTION | 12 | chain 'C' and (resid 0 through 16 )13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 17 through 52 )14 | X-RAY DIFFRACTION | 14 | chain 'C' and (resid 53 through 112 )15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 113 through 189 )16 | X-RAY DIFFRACTION | 16 | chain 'D' | | | | | | | | | | | | | | | |
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