ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | SHELXD | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | ARP | | モデル構築 | WARP | | モデル構築 | HKL-3000 | | 位相決定 | PHENIX | (phenix.refine: 1.7.1_743)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 直接法 | | 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: 1.751→25.75 Å / σ(F): 1.96 / 位相誤差: 33.11 / 立体化学のターゲット値: TWIN_LSQ_F
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2293 | 1329 | 5.11 % | random |
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Rwork | 0.202 | - | - | - |
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obs | 0.2086 | 25983 | 99.55 % | - |
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all | - | 25983 | - | - |
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溶媒の処理 | 減衰半径: 0.95 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 55.994 Å2 / ksol: 0.342 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 7.8088 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 7.8088 Å2 | 0 Å2 |
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3- | - | - | -15.6177 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.751→25.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1747 | 0 | 35 | 109 | 1891 |
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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 | 1796 | X-RAY DIFFRACTION | f_angle_d1.075 | 2422 | X-RAY DIFFRACTION | f_dihedral_angle_d14.973 | 651 | X-RAY DIFFRACTION | f_chiral_restr0.07 | 290 | X-RAY DIFFRACTION | f_plane_restr0.004 | 305 | | | | | |
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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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1.7516-1.8217 | 0.4527 | 130 | 0.3899 | 2764 | X-RAY DIFFRACTION | 95 | 1.8217-1.9046 | 0.419 | 135 | 0.3845 | 2749 | X-RAY DIFFRACTION | 95 | 1.9046-2.005 | 0.3605 | 138 | 0.3528 | 2762 | X-RAY DIFFRACTION | 95 | 2.005-2.1305 | 0.3292 | 144 | 0.3311 | 2773 | X-RAY DIFFRACTION | 95 | 2.1305-2.2949 | 0.2826 | 164 | 0.2976 | 2711 | X-RAY DIFFRACTION | 94 | 2.2949-2.5256 | 0.3323 | 139 | 0.2891 | 2782 | X-RAY DIFFRACTION | 95 | 2.5256-2.8905 | 0.2721 | 165 | 0.2683 | 2713 | X-RAY DIFFRACTION | 94 | 2.8905-3.6397 | 0.2336 | 141 | 0.1774 | 2755 | X-RAY DIFFRACTION | 95 | 3.6397-23.9713 | 0.1568 | 170 | 0.1144 | 2635 | X-RAY DIFFRACTION | 91 |
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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 | 0.164 | -0.1692 | 0.1346 | 0.4328 | -0.4106 | 0.6505 | -0.1733 | -0.1193 | 0.3192 | -0.1189 | -0.1276 | 0.1288 | 0.1346 | -0.2531 | -0.0052 | 0.4003 | -0.0563 | -0.0148 | 0.3233 | 0.0093 | 0.3274 | 7.1188 | 2.0141 | 9.9037 | 2 | 0.4333 | -0.3417 | -0.0404 | 0.3857 | -0.2227 | 0.4784 | 0.1643 | 0.1188 | -0.0034 | 0.2568 | -0.0886 | -0.2485 | 0.1268 | 0.0044 | -0.0001 | 0.2628 | 0.0231 | -0.0257 | 0.233 | 0.003 | 0.3189 | 13.8154 | 5.9713 | 6.1328 | 3 | 0.1355 | -0.1102 | 0.1633 | 0.2538 | -0.0995 | 0.1735 | -0.1073 | 0.0362 | 0.0718 | 0.3049 | 0.1559 | 0.048 | 0.5192 | 0.468 | -0.0003 | 0.33 | 0.0912 | -0.0077 | 0.2974 | 0.0472 | 0.3501 | 16.9015 | -1.9792 | 7.2414 | 4 | 0.4589 | -0.0292 | 0.3856 | 0.0774 | -0.0202 | 0.2955 | 0.1324 | -0.2069 | 0.0371 | 0.2793 | -0.1353 | 0.0127 | 0.4734 | -0.5185 | -0.0009 | 0.4209 | -0.02 | -0.0013 | 0.2327 | 0.0397 | 0.2639 | 6.1 | -2.703 | 1.7777 | 5 | 1.0794 | -0.276 | -0.421 | 0.4046 | 0.4823 | 0.5943 | -0.023 | -0.063 | -0.0845 | 0.2203 | -0.3345 | 0.1142 | -0.7202 | 0.1546 | -0.0148 | 0.413 | -0.0723 | -0.0743 | 0.185 | 0.0885 | 0.4377 | 15.3571 | 11.8322 | 0.9564 | 6 | 0.2059 | -0.1384 | 0.2707 | 0.1251 | -0.1943 | 0.2783 | 0.1608 | -0.1013 | -0.0748 | -0.1705 | 0.1032 | 0.0453 | 0.0372 | 0.3403 | 0.0005 | 0.2986 | 0.0429 | -0.0257 | 0.3776 | 0.0102 | 0.397 | 17.5707 | -2.8843 | -3.3045 | 7 | 0.251 | 0.07 | -0.1749 | 0.0173 | -0.026 | 0.3455 | 0.0728 | -0.011 | 0.0442 | 0.2307 | -0.1066 | -0.1975 | 0.4454 | -0.5108 | -0.0726 | 0.3314 | -0.0114 | -0.0201 | 0.1914 | 0.029 | 0.3078 | 7.4241 | -1.5231 | -3.0622 | 8 | 0.1095 | 0.1529 | -0.0523 | 0.225 | -0.0329 | 0.0776 | 0.1335 | -0.4946 | 0.2479 | -0.2566 | -0.2841 | -0.0186 | -0.4777 | 0.5654 | -0.0005 | 0.4253 | -0.0946 | -0.0434 | 0.3692 | 0.0896 | 0.4067 | 13.8366 | 10.6389 | -10.4005 | 9 | 0.3298 | -0.2021 | 0.4002 | 1.0544 | 0.0714 | 0.5622 | 0.0632 | 0.0561 | 0.2002 | 0.0001 | -0.0259 | -0.008 | -0.1343 | -0.58 | 0 | 0.2516 | 0.068 | 0.028 | 0.3944 | 0.0234 | 0.2722 | 3.0245 | 1.5939 | -5.7752 | 10 | 0.3591 | -0.0914 | -0.2446 | 0.0793 | -0.0851 | 0.4207 | 0.0263 | 0.1138 | 0.1146 | -0.8728 | 0.0155 | 0.0087 | 0.0742 | 0.4055 | -0.0035 | 0.3836 | -0.0446 | 0.0092 | 0.3886 | 0.0158 | 0.3188 | 28.7372 | -6.7916 | -31.8562 | 11 | 0.8169 | -0.1927 | -0.1365 | 0.0566 | 0.1135 | 0.9009 | -0.0907 | 0.1761 | 0.052 | -0.2319 | 0.0493 | -0.1075 | 0.0149 | 0.1635 | -0.0001 | 0.2802 | -0.0261 | -0.0222 | 0.287 | 0.0455 | 0.3288 | 27.7006 | -4.6001 | -27.493 | 12 | 0.6886 | -0.2777 | -0.4466 | 0.1756 | 0.1588 | 0.4513 | 0.5392 | -0.0158 | 0.0092 | 0.0445 | -0.1479 | 0.0252 | 0.3614 | -0.8162 | 0.0143 | 0.3642 | -0.1275 | -0.1256 | 0.3606 | 0.0091 | 0.4242 | 18.3183 | -7.5219 | -27.0019 | 13 | 0.2163 | -0.1904 | 0.1672 | 0.2513 | -0.0214 | 0.342 | -0.0394 | 0.1857 | 0.1318 | 0.3496 | -0.0322 | -0.0423 | -0.0451 | 0.2366 | -0.0002 | 0.3002 | -0.0479 | -0.0538 | 0.3028 | 0.0164 | 0.3296 | 30.3207 | -5.4501 | -22.7398 | 14 | 0.0747 | -0.0166 | 0.0897 | 0.1129 | -0.1154 | 0.154 | 0.3322 | -0.2099 | 0.0682 | 0.2365 | -0.301 | 0.2965 | -0.5478 | -0.3114 | -0.0005 | 0.311 | 0.0514 | 0.0581 | 0.3367 | -0.0631 | 0.4096 | 18.4557 | -3.2863 | -18.3401 | 15 | 0.2741 | -0.3909 | 0.1399 | 0.8711 | -0.6565 | 0.9696 | -0.0802 | 0.0441 | 0.1077 | 0.0922 | 0.0814 | -0.0678 | -0.1055 | -0.1939 | 0.0001 | 0.2431 | 0.0277 | -0.0317 | 0.33 | -0.0157 | 0.3007 | 28.2118 | -6.1098 | -13.4045 | 16 | 0.0117 | 0.0087 | 0.0068 | 0.0413 | 0.0189 | 0.006 | 0.3493 | 0.1951 | -0.552 | 0.0064 | 0.2078 | 0.138 | 0.8318 | 0.0324 | -0.0009 | 0.4245 | 0.0662 | -0.1236 | 0.3544 | -0.0148 | 0.4461 | 31.9263 | -20.9903 | -19.8519 |
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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 (resseq -1:10) | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 11:24)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 25:35)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 36:47)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 48:53)6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 54:69)7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resseq 70:80)8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resseq 81:90)9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resseq 91:111)10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resseq -2:8) | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resseq 9:24)12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resseq 25:40)13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resseq 41:53)14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resseq 54:69)15 | X-RAY DIFFRACTION | 15 | chain 'B' and (resseq 70:101)16 | X-RAY DIFFRACTION | 16 | chain 'B' and (resseq 102:112) | | | | | | | | | | | | | |
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