ソフトウェア | 名称 | バージョン | 分類 | NB |
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d*TREK | 8.0SSIデータスケーリング | | REFMAC | | 精密化 | | PDB_EXTRACT | 2 | データ抽出 | | CrystalClear | (MSC/RIGAKU)データ収集 | | CrystalClear | (MSC/RIGAKU)データ削減 | | CrystalClear | (MSC/RIGAKU)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 開始モデル: PDB entry 1GD7 解像度: 2→28.05 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.94 / SU B: 6.904 / SU ML: 0.101 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.138 / ESU R Free: 0.136 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.23 | 2311 | 5.1 % | RANDOM |
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Rwork | 0.19 | - | - | - |
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all | 0.192 | 45674 | - | - |
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obs | 0.192 | 45674 | 98.53 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 18.691 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.7 Å2 | 0.35 Å2 | 0 Å2 |
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2- | - | 0.7 Å2 | 0 Å2 |
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3- | - | - | -1.04 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→28.05 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3306 | 0 | 36 | 282 | 3624 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.019 | 0.022 | 3390 | X-RAY DIFFRACTION | r_angle_refined_deg1.777 | 2.005 | 4584 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.969 | 5 | 433 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.857 | 25.161 | 124 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.635 | 15 | 597 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg23.347 | 15 | 18 | X-RAY DIFFRACTION | r_chiral_restr0.128 | 0.2 | 541 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 2474 | X-RAY DIFFRACTION | r_nbd_refined0.204 | 0.2 | 1431 | X-RAY DIFFRACTION | r_nbtor_refined0.309 | 0.2 | 2241 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.286 | 0.2 | 243 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.19 | 0.2 | 34 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.225 | 0.2 | 15 | X-RAY DIFFRACTION | r_mcbond_it0.783 | 1.5 | 2234 | X-RAY DIFFRACTION | r_mcangle_it1.254 | 2 | 3551 | X-RAY DIFFRACTION | r_scbond_it2.409 | 3 | 1246 | X-RAY DIFFRACTION | r_scangle_it3.968 | 4.5 | 1033 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.052 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.294 | 171 | - |
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Rwork | 0.254 | 3136 | - |
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obs | - | 3307 | 97.7 % |
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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 | 4.1017 | 2.2199 | 2.2936 | 4.207 | 2.0842 | 4.0486 | -0.1908 | 0.3499 | -0.0828 | -0.1912 | 0.0974 | 0.2554 | -0.1734 | -0.2417 | 0.0934 | 0.0955 | 0.0268 | 0.0071 | 0.0597 | 0.0018 | 0.051 | -79.5273 | 19.2771 | 20.886 | 2 | 1.1442 | 0.0339 | 0.1269 | 0.7676 | -0.9828 | 3.6076 | -0.0192 | 0.0114 | 0.0865 | 0.1708 | 0.0151 | 0.0389 | -0.3134 | -0.0664 | 0.0041 | 0.16 | 0.0151 | -0.0202 | 0.0216 | -0.0054 | 0.0411 | -71.3977 | 21.3144 | 38.8773 | 3 | 4.2006 | -0.7425 | -0.8068 | 1.8971 | -0.1857 | 1.1771 | -0.1811 | -0.1182 | -0.1205 | 0.2648 | 0.0421 | -0.0641 | -0.2379 | -0.1162 | 0.139 | 0.1597 | 0.0317 | -0.0133 | -0.0017 | 0.0049 | 0.0263 | -76.2801 | 22.6436 | 31.8557 | 4 | 1.2784 | -0.5548 | 0.0232 | 1.2197 | 0.3339 | 1.7742 | -0.0571 | -0.034 | 0.0467 | 0.0885 | 0.0595 | 0.0612 | -0.1019 | -0.0101 | -0.0024 | 0.1411 | -0.0063 | -0.0086 | 0.0329 | 0.0065 | 0.0662 | -71.8034 | 18.9868 | 29.7197 | 5 | 3.3522 | -0.9794 | -1.0771 | 1.4996 | 0.4941 | 1.9227 | -0.1085 | -0.0578 | -0.0991 | 0.0662 | 0.0253 | 0.2205 | -0.059 | -0.2292 | 0.0832 | 0.0964 | 0.0093 | -0.016 | 0.0712 | -0.0089 | 0.0535 | -77.1625 | 11.2749 | 20.7865 | 6 | 0.5208 | 0.0346 | -0.0226 | 3.2536 | -0.3819 | 1.41 | -0.0251 | 0.0888 | 0.0807 | -0.1746 | -0.0521 | -0.1044 | -0.1087 | 0.1128 | 0.0772 | 0.084 | -0.0192 | -0.006 | 0.0639 | 0.0051 | 0.0418 | -65.4332 | 12.7162 | 7.5503 | 7 | 7.774 | 1.4433 | 1.8204 | 1.4943 | 0.7041 | 2.8179 | 0 | 0.3041 | 0.1803 | -0.0427 | -0.0747 | -0.0137 | -0.0439 | -0.0339 | 0.0747 | 0.1365 | 0.0118 | 0.0114 | 0.0712 | 0.012 | 0.0652 | -71.0133 | 9.9576 | 13.9753 | 8 | 0.276 | -0.0996 | 0.1505 | 0.8559 | 0.0235 | 1.7896 | -0.0079 | 0.0505 | 0.0425 | 0.0241 | 0.0167 | -0.0121 | -0.1035 | 0.0304 | -0.0088 | 0.0826 | -0.0056 | 0.0079 | 0.0608 | 0.0042 | 0.0448 | -69.3968 | 13.9196 | 15.2901 | 9 | 6.549 | 3.3359 | -0.6923 | 4.6003 | -0.9097 | 3.9856 | -0.6209 | -0.1831 | -0.8023 | -0.2498 | -0.045 | -1.0011 | 0.3027 | 0.6215 | 0.6658 | -0.1091 | 0.1712 | 0.074 | -0.0496 | 0.2223 | 0.2769 | -39.9012 | 15.3801 | 30.4268 | 10 | 4.4137 | -0.0818 | -1.4049 | 3.1884 | -0.4034 | 2.7538 | -0.0845 | -0.4043 | -0.7723 | 0.008 | -0.3075 | -0.5702 | 0.2293 | 0.3525 | 0.3919 | 0.0046 | 0.0336 | 0.0676 | -0.0452 | 0.2287 | 0.203 | -48.0803 | 10.5982 | 35.523 | 11 | 49.5116 | -10.4709 | 25.3473 | 2.2144 | -5.3605 | 12.9764 | -0.5441 | -2.2805 | -2.7877 | 0.3787 | 1.5786 | -2.0373 | -2.4827 | 2.0882 | -1.0346 | 0.4252 | -0.0005 | 0.0005 | 0.4398 | -0.011 | 0.4321 | -36.5749 | 10.2844 | 43.008 | 12 | 3.4409 | 1.2734 | -1.2508 | 2.5658 | -0.4557 | 2.8967 | -0.3354 | -0.4117 | -0.7539 | 0.0196 | -0.2614 | -0.3986 | 0.3139 | 0.372 | 0.5968 | 0.0217 | 0.0195 | 0.1092 | -0.0196 | 0.1756 | 0.1777 | -46.5302 | 16.4373 | 30.5047 | 13 | 5.6703 | -0.2987 | -0.7797 | 3.0112 | -1.134 | 3.5047 | -0.298 | -0.0619 | -0.4855 | -0.1781 | -0.0579 | -0.4774 | 0.0384 | 0.4922 | 0.3559 | 0.0234 | -0.0969 | 0.0566 | 0.0098 | 0.0718 | 0.2496 | -40.729 | 27.1175 | 21.5934 | 14 | 2.8422 | 1.9019 | -0.277 | 3.7026 | 0.439 | 4.113 | -0.2297 | 0.295 | -0.1773 | -0.2163 | 0.1301 | -0.3688 | -0.1334 | 0.0442 | 0.0996 | 0.0289 | -0.0752 | 0.0165 | 0.0332 | 0.0244 | 0.116 | -47.3037 | 30.0859 | 15.9542 | 15 | 5.1115 | 0.4743 | -0.7779 | 2.2653 | -0.2826 | 2.7236 | -0.2832 | 0.4781 | -0.1759 | -0.1354 | 0.0069 | -0.1504 | -0.2432 | 0.2645 | 0.2763 | 0.0266 | -0.096 | 0.0107 | 0.021 | 0.0568 | 0.0975 | -44.9684 | 30.3412 | 18.4764 | 16 | 2.4876 | 1.0742 | -1.4502 | 2.5233 | -0.6601 | 3.021 | -0.2235 | 0.0897 | -0.3771 | -0.0198 | 0.0063 | -0.3841 | 0.0595 | 0.1124 | 0.2172 | 0.0382 | -0.0438 | 0.038 | 0.028 | 0.0352 | 0.1478 | -45.9793 | 25.0724 | 21.6247 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Selection: ALL ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | AA0 - 18 | 3 - 21 | 2 | 2 | AA19 - 59 | 22 - 62 | 3 | 3 | AA60 - 74 | 63 - 77 | 4 | 4 | AA75 - 110 | 78 - 113 | 5 | 5 | BB0 - 20 | 3 - 23 | 6 | 6 | BB21 - 59 | 24 - 62 | 7 | 7 | BB60 - 73 | 63 - 76 | 8 | 8 | BB74 - 110 | 77 - 113 | 9 | 9 | CC1 - 23 | 4 - 26 | 10 | 10 | CC29 - 69 | 32 - 72 | 11 | 11 | CC70 - 78 | 73 - 81 | 12 | 12 | CC79 - 110 | 82 - 113 | 13 | 13 | DD0 - 28 | 3 - 31 | 14 | 14 | DD29 - 55 | 32 - 58 | 15 | 15 | DD56 - 75 | 59 - 78 | 16 | 16 | DD76 - 110 | 79 - 113 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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