ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.8.1_1168精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 解像度: 2.945→49.963 Å / SU ML: 0.29 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 19.1
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1946 | 1999 | 4.65 % |
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Rwork | 0.1685 | - | - |
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obs | 0.1697 | 42953 | 99.69 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 2.945→49.963 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4857 | 0 | 0 | 0 | 4857 |
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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_d0.008 | 4968 | X-RAY DIFFRACTION | f_angle_d1.139 | 6723 | X-RAY DIFFRACTION | f_dihedral_angle_d16.215 | 1788 | X-RAY DIFFRACTION | f_chiral_restr0.082 | 741 | X-RAY DIFFRACTION | f_plane_restr0.004 | 846 | | | | | |
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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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2.9453-3.019 | 0.3242 | 138 | 0.2645 | 2828 | X-RAY DIFFRACTION | 98 | 3.019-3.1006 | 0.2757 | 141 | 0.2432 | 2891 | X-RAY DIFFRACTION | 100 | 3.1006-3.1918 | 0.2414 | 140 | 0.2317 | 2867 | X-RAY DIFFRACTION | 100 | 3.1918-3.2948 | 0.2367 | 142 | 0.2071 | 2909 | X-RAY DIFFRACTION | 100 | 3.2948-3.4126 | 0.2004 | 143 | 0.1825 | 2911 | X-RAY DIFFRACTION | 100 | 3.4126-3.5492 | 0.1741 | 141 | 0.1651 | 2901 | X-RAY DIFFRACTION | 100 | 3.5492-3.7106 | 0.2044 | 142 | 0.1623 | 2908 | X-RAY DIFFRACTION | 100 | 3.7106-3.9062 | 0.22 | 141 | 0.1674 | 2905 | X-RAY DIFFRACTION | 100 | 3.9062-4.1508 | 0.1639 | 143 | 0.1506 | 2932 | X-RAY DIFFRACTION | 100 | 4.1508-4.4711 | 0.1446 | 143 | 0.1308 | 2929 | X-RAY DIFFRACTION | 100 | 4.4711-4.9207 | 0.1533 | 144 | 0.1294 | 2939 | X-RAY DIFFRACTION | 100 | 4.9207-5.6319 | 0.1873 | 143 | 0.153 | 2948 | X-RAY DIFFRACTION | 100 | 5.6319-7.0924 | 0.2263 | 146 | 0.183 | 2988 | X-RAY DIFFRACTION | 100 | 7.0924-49.9701 | 0.1811 | 152 | 0.1649 | 3098 | X-RAY DIFFRACTION | 99 |
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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 | 0.6988 | -0.5086 | 0.3187 | 0.3714 | -0.236 | 0.1493 | -0.2962 | -0.2235 | 0.2663 | 0.1721 | 0.2725 | 0.1648 | -0.2946 | -0.452 | -0.0457 | 0.2878 | 0.0183 | 0.124 | 0.7672 | -0.035 | 0.4273 | 57.6791 | 7.8949 | 78.0275 | 2 | 0.1798 | 0.0457 | -0.0423 | 0.2036 | 0.009 | 0.4102 | -0.0449 | -0.0774 | -0.0127 | 0.0382 | -0.1322 | 0.0397 | -0.2839 | -0.2071 | -0.0258 | 0.2577 | -0.0297 | 0.1044 | 0.5462 | 0.0548 | 0.3711 | 67.5608 | 2.6116 | 70.4916 | 3 | 0.0368 | -0.016 | 0.0488 | 0.3128 | 0.051 | 0.1136 | 0.266 | 0.1272 | 0.2654 | 0.3238 | -0.2486 | -0.0278 | -0.1051 | -0.0245 | 0.0241 | 0.2571 | 0.0359 | 0.1168 | 0.5619 | 0.0356 | 0.3958 | 70.3854 | 5.2744 | 75.1658 | 4 | 0.1168 | -0.0031 | 0.0096 | 0.0098 | 0.0424 | 0.3085 | -0.1697 | -0.1036 | -0.2425 | -0.0432 | 0.0364 | -0.0611 | 0.0569 | -0.2443 | -0.0059 | 0.2474 | -0.0413 | 0.0963 | 0.4958 | 0.0292 | 0.3659 | 64.9736 | -8.3231 | 63.5818 | 5 | 0.113 | -0.0643 | 0.2642 | 0.1977 | 0.1004 | 1.0806 | 0.0002 | -0.0497 | -0.1646 | 0.0307 | -0.1411 | 0.1593 | -0.2929 | -0.2841 | -0.1243 | 0.0908 | -0.0264 | 0.1417 | 0.7048 | 0.0408 | 0.4325 | 52.0577 | 0.8519 | 65.3468 | 6 | 0.652 | -0.2135 | 0.1462 | 0.2215 | -0.1601 | 0.1213 | -0.2188 | -0.5013 | -0.2324 | 0.3089 | 0.2046 | -0.1512 | -0.0987 | -0.0601 | 0.0418 | 0.5294 | -0.028 | -0.0657 | 0.6593 | -0.1699 | 0.3274 | 108.9002 | 19.1442 | 94.8475 | 7 | 0.226 | 0.0833 | 0.0343 | 0.1239 | 0.0503 | 0.0215 | -0.1294 | -0.2777 | 0.1731 | 0.1277 | 0.0668 | -0.1288 | -0.47 | -0.0861 | -0.0188 | 0.6175 | 0.0103 | -0.108 | 0.4574 | -0.1684 | 0.2955 | 104.3114 | 28.2753 | 88.5943 | 8 | 0.1874 | -0.0195 | -0.0238 | 0.039 | -0.0115 | 0.0867 | -0.0902 | -0.0768 | -0.0487 | 0.0873 | -0.0329 | 0.2857 | -0.0721 | 0.1271 | -0 | 0.3152 | -0.0155 | -0.0148 | 0.3485 | -0.0848 | 0.3353 | 109.1118 | 9.9311 | 78.5264 | 9 | 0.2041 | -0.1994 | 0.0859 | 0.2806 | -0.1183 | 0.052 | 0.2171 | -0.1275 | -0.0581 | 0.5214 | 0.0305 | 0.3155 | -0.0318 | 0.074 | 0.0173 | 0.4199 | 0.0244 | -0.0252 | 0.4209 | -0.1 | 0.3447 | 101.9339 | 15.8288 | 83.9808 | 10 | 0.0565 | 0.0216 | -0.0704 | 0.1938 | -0.0258 | 0.1984 | -0.1462 | -0.1598 | 0.069 | -0.1141 | 0.0887 | -0.029 | -0.2045 | 0.167 | 0 | 0.3652 | -0.0801 | -0.0372 | 0.3783 | -0.0605 | 0.3667 | 116.4603 | 20.1991 | 73.1652 | 11 | 0.631 | -0.1999 | -0.5844 | 0.4008 | 0.1959 | 0.5433 | -0.1849 | -0.0723 | -0.053 | 0.2272 | -0.0571 | -0.1601 | 0.061 | 0.2678 | -0.0493 | 0.3828 | -0.0949 | -0.1514 | 0.6046 | -0.0259 | 0.445 | 126.7002 | 12.2079 | 89.7554 | 12 | 0.1766 | -0.1008 | -0.1054 | 0.0867 | 0.0291 | 0.0946 | -0.3026 | -0.0544 | 0.3516 | 0.0237 | 0.2563 | 0.0527 | -0.0977 | 0.1734 | -0.0181 | 0.4676 | -0.1434 | -0.1161 | 0.523 | -0.0537 | 0.4451 | 119.5535 | 22.157 | 86.1129 | 13 | 0.0439 | -0.0121 | 0.1062 | 0.4956 | 0.6412 | 1.1752 | 0.0909 | -0.2275 | 0.0061 | 0.371 | -0.0574 | 0.1521 | -0.5596 | -0.5483 | 0.175 | 0.7459 | 0.1713 | 0.0103 | 0.3646 | -0.1362 | 0.6493 | 85.6131 | 42.5304 | 70.1078 | 14 | 0.2387 | 0.0466 | 0.3262 | 0.0238 | 0.1204 | 0.569 | -0.0398 | -0.2951 | -0.0439 | -0.0676 | 0.1139 | -0.143 | -0.2905 | -0.2433 | 0.0257 | 0.4947 | 0.0687 | 0.0411 | 0.2412 | 0.029 | 0.4012 | 91.771 | 31.5898 | 64.8252 | 15 | 0.1141 | -0.1471 | -0.1149 | 0.5126 | -0.1176 | 0.311 | -0.0218 | -0.1023 | 0.4197 | 0.097 | 0.226 | 0.4938 | -0.1259 | -0.3024 | 0.2061 | 0.5921 | 0.1435 | 0.0509 | 0.2549 | -0.0378 | 0.4108 | 86.2218 | 31.6471 | 62.4092 | 16 | 0.1065 | -0.1018 | -0.0438 | 0.105 | 0.0662 | 0.1315 | -0.0214 | -0.1605 | 0.0329 | -0.3123 | 0.0285 | -0.2819 | -0.1543 | 0.1126 | 0.0001 | 0.4467 | -0.0622 | 0.0247 | 0.2763 | 0.0095 | 0.3923 | 101.5473 | 29.8488 | 59.605 | 17 | 0.317 | 0.0217 | 0.0915 | 0.1071 | -0.1711 | 0.3419 | -0.0718 | -0.3265 | 0.2319 | 0.0983 | 0.1334 | 0.0252 | -0.4505 | 0.1837 | 0.0039 | 0.6418 | -0.0442 | 0.0561 | 0.3152 | -0.1028 | 0.5016 | 103.4482 | 39.4759 | 74.5788 |
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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 1 through 30 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 31 through 74 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 75 through 99 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 100 through 158 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 159 through 200 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 1 through 30 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 31 through 44 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 45 through 74 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 75 through 99 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 100 through 158 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 159 through 176 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 177 through 200 )13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 1 through 30 )14 | X-RAY DIFFRACTION | 14 | chain 'C' and (resid 31 through 74 )15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 75 through 99 )16 | X-RAY DIFFRACTION | 16 | chain 'C' | | | | | | | | | | | | | | | |
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