ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (dev_2044: ???)精密化 | xia2 | | データ削減 | xia2 | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.11→50.37 Å / SU ML: 0.11 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 19.9
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1667 | 4822 | 4.85 % |
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Rwork | 0.1492 | - | - |
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obs | 0.1501 | 99513 | 96.69 % |
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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: 1.11→50.37 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1974 | 0 | 3 | 434 | 2411 |
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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_d0.006 | 2095 | X-RAY DIFFRACTION | f_angle_d1.082 | 2850 | X-RAY DIFFRACTION | f_dihedral_angle_d14.168 | 793 | X-RAY DIFFRACTION | f_chiral_restr0.07 | 307 | X-RAY DIFFRACTION | f_plane_restr0.005 | 381 | | | | | |
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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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1.11-1.1226 | 0.3157 | 104 | 0.3332 | 2366 | X-RAY DIFFRACTION | 73 | 1.1226-1.1358 | 0.3569 | 146 | 0.3298 | 2530 | X-RAY DIFFRACTION | 78 | 1.1358-1.1497 | 0.3261 | 129 | 0.3214 | 2705 | X-RAY DIFFRACTION | 84 | 1.1497-1.1643 | 0.3186 | 134 | 0.2999 | 2856 | X-RAY DIFFRACTION | 88 | 1.1643-1.1796 | 0.3144 | 165 | 0.2971 | 3032 | X-RAY DIFFRACTION | 93 | 1.1796-1.1957 | 0.2634 | 184 | 0.2944 | 3165 | X-RAY DIFFRACTION | 97 | 1.1957-1.2128 | 0.2914 | 131 | 0.2818 | 3216 | X-RAY DIFFRACTION | 99 | 1.2128-1.2309 | 0.2981 | 158 | 0.2716 | 3210 | X-RAY DIFFRACTION | 99 | 1.2309-1.2502 | 0.2819 | 155 | 0.2617 | 3270 | X-RAY DIFFRACTION | 99 | 1.2502-1.2707 | 0.2709 | 171 | 0.2564 | 3175 | X-RAY DIFFRACTION | 99 | 1.2707-1.2926 | 0.235 | 170 | 0.2348 | 3183 | X-RAY DIFFRACTION | 99 | 1.2926-1.3161 | 0.218 | 161 | 0.2294 | 3283 | X-RAY DIFFRACTION | 99 | 1.3161-1.3414 | 0.2289 | 177 | 0.2183 | 3225 | X-RAY DIFFRACTION | 99 | 1.3414-1.3688 | 0.2351 | 176 | 0.2073 | 3186 | X-RAY DIFFRACTION | 100 | 1.3688-1.3985 | 0.2341 | 175 | 0.2029 | 3222 | X-RAY DIFFRACTION | 100 | 1.3985-1.4311 | 0.2082 | 191 | 0.1883 | 3225 | X-RAY DIFFRACTION | 100 | 1.4311-1.4669 | 0.2033 | 153 | 0.1785 | 3268 | X-RAY DIFFRACTION | 100 | 1.4669-1.5065 | 0.1789 | 162 | 0.1652 | 3245 | X-RAY DIFFRACTION | 100 | 1.5065-1.5509 | 0.1637 | 159 | 0.15 | 3253 | X-RAY DIFFRACTION | 100 | 1.5509-1.6009 | 0.1686 | 155 | 0.149 | 3262 | X-RAY DIFFRACTION | 100 | 1.6009-1.6581 | 0.1731 | 197 | 0.1407 | 3259 | X-RAY DIFFRACTION | 100 | 1.6581-1.7245 | 0.1602 | 157 | 0.1446 | 3220 | X-RAY DIFFRACTION | 99 | 1.7245-1.803 | 0.1766 | 160 | 0.1424 | 3287 | X-RAY DIFFRACTION | 100 | 1.803-1.8981 | 0.1474 | 149 | 0.128 | 3265 | X-RAY DIFFRACTION | 100 | 1.8981-2.017 | 0.1429 | 176 | 0.1156 | 3292 | X-RAY DIFFRACTION | 100 | 2.017-2.1727 | 0.1204 | 170 | 0.1069 | 3256 | X-RAY DIFFRACTION | 100 | 2.1727-2.3914 | 0.1344 | 163 | 0.109 | 3266 | X-RAY DIFFRACTION | 100 | 2.3914-2.7374 | 0.1197 | 169 | 0.1131 | 3288 | X-RAY DIFFRACTION | 100 | 2.7374-3.4487 | 0.1404 | 164 | 0.1095 | 3303 | X-RAY DIFFRACTION | 100 | 3.4487-50.4249 | 0.1201 | 161 | 0.1141 | 3378 | 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 | 1.1417 | -0.207 | -0.1141 | 0.9082 | -0.4005 | 2.4987 | 0.0033 | -0.0034 | -0.0543 | 0.0016 | 0.0029 | 0.0598 | 0.0816 | -0.0168 | -0.012 | 0.0725 | -0.0041 | 0.0044 | 0.0677 | -0.0008 | 0.0994 | 114.3196 | -56.8178 | 1.6881 | 2 | 2.2777 | 0.2863 | 0.1927 | 2.1035 | 0.2503 | 3.65 | 0.0396 | -0.0262 | -0.0845 | 0.0071 | -0.0498 | -0.1651 | 0.1092 | 0.1827 | -0.017 | 0.0581 | 0.0118 | 0.003 | 0.0458 | 0.0048 | 0.104 | 127.8665 | -51.1776 | -0.3767 | 3 | 1.7038 | 0.1966 | -1.9889 | 0.5273 | -0.6368 | 4.6623 | 0.0625 | -0.1536 | 0.0782 | 0.0629 | -0.0086 | -0.0332 | -0.0989 | 0.1545 | -0.0587 | 0.0717 | -0.0038 | -0.0072 | 0.08 | -0.018 | 0.0983 | 124.6845 | -45.9656 | 7.499 | 4 | 1.342 | 0.0324 | -0.6984 | 0.8959 | 0.1576 | 2.4067 | 0.1141 | -0.1514 | 0.2188 | -0.0277 | 0.0208 | -0.1118 | -0.1114 | 0.2107 | -0.1663 | 0.0785 | 0.0061 | 0.0022 | 0.051 | -0.0048 | 0.1259 | 114.0523 | -40.4897 | 3.3598 | 5 | 1.3163 | -0.2272 | -0.7821 | 0.8593 | -1.2435 | 4.5384 | 0.0725 | 0.0108 | 0.1716 | 0.0282 | -0.0018 | 0.0267 | -0.1418 | -0.0992 | -0.0714 | 0.0546 | -0.0064 | 0.0088 | 0.0572 | -0.01 | 0.0978 | 108.7986 | -43.0402 | 2.8241 | 6 | 1.8081 | -0.221 | -2.5427 | 0.0893 | 0.3574 | 6.0748 | 0.006 | -0.0559 | 0.0796 | 0.031 | 0.0283 | 0.0043 | 0.0738 | -0.0532 | -0.0484 | 0.0674 | -0.0118 | 0.0002 | 0.0664 | -0.0159 | 0.0974 | 109.1018 | -44.2251 | 13.6366 |
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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 810 through 890 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 891 through 931 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 932 through 972 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 973 through 1002 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 1003 through 1046 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 1047 through 1072 ) | | | | | |
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