ソフトウェア | 名称 | バージョン | 分類 |
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HKL-3000 | | 位相決定 | MOLREP | | 位相決定 | REFMAC | 5.7.0029精密化 | Coot | | モデル構築 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.85→40.11 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.964 / SU B: 4.812 / SU ML: 0.074 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.121 / ESU R Free: 0.106 / 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 | 0.17304 | 3936 | 5 % | RANDOM |
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Rwork | 0.14845 | - | - | - |
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all | 0.14971 | 74288 | - | - |
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obs | 0.14971 | 74288 | 99.86 % | - |
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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: 30.652 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.41 Å2 | 0 Å2 | 1.02 Å2 |
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2- | - | -1.29 Å2 | 0 Å2 |
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3- | - | - | -0.24 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.85→40.11 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7048 | 0 | 232 | 568 | 7848 |
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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_d0.018 | 0.019 | 7454 | X-RAY DIFFRACTION | r_bond_other_d0.009 | 0.02 | 7224 | X-RAY DIFFRACTION | r_angle_refined_deg1.88 | 2.001 | 10156 | X-RAY DIFFRACTION | r_angle_other_deg1.522 | 3 | 16450 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.981 | 5 | 1006 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.904 | 23.206 | 287 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.033 | 15 | 1097 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.153 | 15 | 72 | X-RAY DIFFRACTION | r_chiral_restr0.111 | 0.2 | 1214 | X-RAY DIFFRACTION | r_gen_planes_refined0.01 | 0.02 | 8657 | X-RAY DIFFRACTION | r_gen_planes_other0.006 | 0.02 | 1701 | | | | | | | | | | | |
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Refine LS restraints NCS | Refine-ID: X-RAY DIFFRACTION / タイプ: interatomic distance / Weight position: 0.05 Ens-ID | Dom-ID | Auth asym-ID | 数 | Rms dev position (Å) |
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1 | 1 | C13471 | 0.08 | 1 | 2 | A13471 | 0.08 | 2 | 1 | C14473 | 0.06 | 2 | 2 | B14473 | 0.06 | 3 | 1 | C14199 | 0.07 | 3 | 2 | D14199 | 0.07 | 4 | 1 | A13458 | 0.08 | 4 | 2 | B13458 | 0.08 | 5 | 1 | A13640 | 0.08 | 5 | 2 | D13640 | 0.08 | 6 | 1 | B14327 | 0.07 | 6 | 2 | D14327 | 0.07 | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.85→1.898 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.259 | 274 | - |
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Rwork | 0.216 | 5494 | - |
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obs | - | - | 99.98 % |
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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 | 4.5689 | 0.7029 | -0.6247 | 4.5283 | 0.7037 | 2.1765 | 0.0815 | 0.0112 | 0.2433 | -0.382 | -0.01 | -0.473 | -0.2123 | 0.0821 | -0.0715 | 0.1842 | -0.0146 | 0.1383 | 0.2059 | 0.0387 | 0.1471 | 61.639 | 31.425 | 38.438 | 2 | 4.8254 | 3.5432 | 0.8613 | 7.4339 | 0.7539 | 5.231 | 0.0183 | 0.3073 | 0.3926 | -0.4683 | -0.0304 | -0.3997 | -0.6767 | 0.0116 | 0.0122 | 0.4373 | -0.032 | 0.2162 | 0.3051 | 0.0654 | 0.2211 | 61.629 | 35.098 | 30.896 | 3 | 19.8534 | 7.7265 | 6.1526 | 3.8444 | 3.2654 | 6.4526 | -0.1208 | 0.2641 | 0.3003 | -0.543 | 0.1344 | -0.1446 | -0.095 | 0.0317 | -0.0136 | 0.4967 | -0.0383 | 0.2086 | 0.338 | 0.0143 | 0.1774 | 61.876 | 20.907 | 27.449 | 4 | 1.3461 | 0.2116 | 0.0879 | 1.1089 | -0.0148 | 0.8192 | 0.0052 | 0.2434 | 0.1345 | -0.3184 | 0.0383 | -0.1209 | -0.0556 | 0.0342 | -0.0436 | 0.1296 | -0.0042 | 0.0253 | 0.233 | 0.026 | 0.054 | 49.243 | 20.402 | 40.674 | 5 | 2.7785 | -1.1895 | -0.2884 | 2.7562 | -0.285 | 0.6684 | 0.0105 | -0.0712 | 0.2791 | -0.09 | 0.0666 | -0.1343 | -0.177 | -0.0061 | -0.0771 | 0.07 | 0.0056 | 0.0111 | 0.201 | -0.0013 | 0.0715 | 53.194 | 30.384 | 52.072 | 6 | 3.0996 | 1.2644 | -0.1403 | 2.8065 | 0.9028 | 1.2419 | 0.1167 | -0.3441 | 0.2363 | 0.2874 | -0.1415 | -0.0681 | -0.0948 | 0.0159 | 0.0248 | 0.0831 | -0.0384 | -0.0573 | 0.2582 | -0.0352 | 0.1361 | 62.928 | 32.7 | 77.589 | 7 | 1.0325 | 0.549 | 0.0043 | 1.3477 | -0.0452 | 0.817 | 0.0694 | -0.1874 | 0.0496 | 0.1519 | -0.0981 | -0.1612 | 0.0149 | 0.0779 | 0.0287 | 0.0216 | -0.0116 | -0.0291 | 0.2095 | -0.0146 | 0.0761 | 50.051 | 22.254 | 72.311 | 8 | 2.8562 | -1.0844 | 0.3526 | 3.139 | 0.032 | 1.4437 | 0.0494 | -0.0615 | -0.1577 | -0.162 | 0.0188 | -0.2983 | 0.1642 | 0.1481 | -0.0682 | 0.0323 | 0.0026 | 0.0046 | 0.2035 | 0.0052 | 0.0804 | 59.186 | 20.406 | 60.603 | 9 | 5.0778 | 0.0749 | -0.0233 | 3.9117 | -0.5214 | 2.549 | -0.012 | 0.4512 | -0.399 | -0.4326 | -0.0738 | 0.3718 | 0.3326 | -0.0134 | 0.0858 | 0.2092 | 0.0233 | -0.0991 | 0.2835 | -0.0911 | 0.1216 | 22.109 | -3.511 | 39.347 | 10 | 14.3579 | 2.5849 | -2.9791 | 1.187 | 0.6226 | 4.2548 | -0.1535 | 0.7724 | 0.0726 | -0.4327 | 0.1986 | 0.2319 | -0.0515 | 0.1087 | -0.045 | 0.4245 | -0.0156 | -0.2298 | 0.485 | 0.0141 | 0.1766 | 22.662 | 7.95 | 29.747 | 11 | 1.7234 | 0.4575 | -0.2796 | 1.0312 | -0.0119 | 0.8879 | 0.0034 | 0.2899 | -0.0431 | -0.327 | 0.0033 | 0.0229 | 0.051 | -0.031 | -0.0067 | 0.1486 | 0.0127 | -0.0382 | 0.2368 | 0.0106 | 0.0276 | 35.192 | 10.72 | 41.745 | 12 | 11.0697 | -3.2102 | 2.1382 | 1.537 | 2.6374 | 17.9618 | 0.171 | -0.0661 | -0.1096 | -0.045 | 0.1582 | -0.029 | 0.1142 | 0.633 | -0.3292 | 0.5705 | 0.0782 | 0.0497 | 0.3899 | -0.0699 | 0.5479 | 45.937 | -6.659 | 46.332 | 13 | 2.4805 | -1.2897 | 0.084 | 2.953 | 0.1921 | 0.3041 | 0.0075 | -0.1371 | -0.1183 | -0.0213 | 0.0126 | 0.0178 | 0.105 | 0.0146 | -0.02 | 0.0646 | 0.0051 | -0.0258 | 0.2027 | 0.0071 | 0.0264 | 31.272 | 3.267 | 54.74 | 14 | 2.6549 | 0.1042 | -0.2912 | 1.8803 | -0.7308 | 2.037 | 0.0271 | -0.2721 | -0.1925 | 0.2212 | -0.0448 | 0.2002 | 0.1371 | -0.0466 | 0.0178 | 0.0688 | -0.0441 | 0.0205 | 0.2489 | -0.0017 | 0.0948 | 21.467 | 4.778 | 80.101 | 15 | 1.1716 | 0.4154 | -0.1994 | 1.6574 | -0.0123 | 1.084 | 0.0768 | -0.1772 | 0.1069 | 0.1311 | -0.0653 | 0.1537 | -0.0111 | -0.0118 | -0.0114 | 0.0236 | -0.0176 | -0.0038 | 0.212 | -0.0224 | 0.0509 | 34.512 | 14.458 | 73.109 | 16 | 2.7604 | -1.461 | -0.4718 | 3.5543 | 0.1266 | 1.9904 | 0.0592 | -0.0004 | 0.2848 | -0.2135 | -0.0332 | 0.1979 | -0.1245 | -0.1571 | -0.0261 | 0.0336 | -0.0021 | -0.0318 | 0.2067 | -0.0116 | 0.0886 | 24.88 | 14.433 | 61.32 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A1 - 34 | 2 | X-RAY DIFFRACTION | 2 | A35 - 62 | 3 | X-RAY DIFFRACTION | 3 | A63 - 79 | 4 | X-RAY DIFFRACTION | 4 | A80 - 192 | 5 | X-RAY DIFFRACTION | 5 | A211 - 248 | 6 | X-RAY DIFFRACTION | 6 | B2 - 80 | 7 | X-RAY DIFFRACTION | 7 | B81 - 202 | 8 | X-RAY DIFFRACTION | 8 | B203 - 248 | 9 | X-RAY DIFFRACTION | 9 | C2 - 58 | 10 | X-RAY DIFFRACTION | 10 | C59 - 80 | 11 | X-RAY DIFFRACTION | 11 | C81 - 192 | 12 | X-RAY DIFFRACTION | 12 | C193 - 210 | 13 | X-RAY DIFFRACTION | 13 | C211 - 248 | 14 | X-RAY DIFFRACTION | 14 | D1 - 80 | 15 | X-RAY DIFFRACTION | 15 | D81 - 202 | 16 | X-RAY DIFFRACTION | 16 | D203 - 248 | | | | | | | | | | | | | | | | |
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