ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHASER | | 位相決定 | | REFMAC | refmac_5.2.0005精密化 | | PDB_EXTRACT | 1.7 | データ抽出 | | |
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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 1QCQ 解像度: 1.36→38.72 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.948 / WRfactor Rfree: 0.246 / WRfactor Rwork: 0.201 / SU B: 2.041 / SU ML: 0.042 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.063 / ESU R Free: 0.069 / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2237 | 1590 | 5.054 % | RANDOM |
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Rwork | 0.1844 | - | - | - |
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all | 0.186 | - | - | - |
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obs | 0.186 | 31463 | 97.285 % | - |
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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: BABINET MODEL PLUS MASK |
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原子変位パラメータ | Biso mean: 12.87 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.154 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.29 Å2 | 0 Å2 |
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3- | - | - | 0.444 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.36→38.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1187 | 0 | 0 | 174 | 1361 |
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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_d0.017 | 0.022 | 1317 | X-RAY DIFFRACTION | r_angle_refined_deg1.872 | 1.96 | 1817 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.767 | 5 | 174 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.542 | 23.934 | 61 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.257 | 15 | 214 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.345 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.124 | 0.2 | 195 | X-RAY DIFFRACTION | r_gen_planes_refined0.01 | 0.02 | 1048 | X-RAY DIFFRACTION | r_nbd_refined0.216 | 0.2 | 607 | X-RAY DIFFRACTION | r_nbtor_refined0.323 | 0.2 | 900 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.196 | 0.2 | 110 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.256 | 0.2 | 60 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.224 | 0.2 | 23 | X-RAY DIFFRACTION | r_mcbond_it0.994 | 1.5 | 833 | X-RAY DIFFRACTION | r_mcangle_it1.225 | 2 | 1332 | X-RAY DIFFRACTION | r_scbond_it2.116 | 3 | 559 | X-RAY DIFFRACTION | r_scangle_it3.187 | 4.5 | 475 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.359-1.395 | 0.29 | 96 | 0.244 | 2046 | 2356 | 90.917 | 1.395-1.433 | 0.229 | 116 | 0.23 | 2108 | 2282 | 97.458 | 1.433-1.474 | 0.272 | 109 | 0.205 | 2092 | 2221 | 99.1 | 1.474-1.52 | 0.211 | 118 | 0.185 | 2059 | 2187 | 99.543 | 1.52-1.569 | 0.207 | 121 | 0.186 | 1970 | 2103 | 99.429 | 1.569-1.624 | 0.19 | 84 | 0.176 | 1939 | 2034 | 99.459 | 1.624-1.686 | 0.193 | 83 | 0.182 | 1881 | 1975 | 99.443 | 1.686-1.754 | 0.221 | 103 | 0.174 | 1786 | 1905 | 99.16 | 1.754-1.832 | 0.227 | 87 | 0.176 | 1718 | 1831 | 98.58 | 1.832-1.921 | 0.23 | 77 | 0.183 | 1638 | 1736 | 98.79 | 1.921-2.025 | 0.25 | 67 | 0.181 | 1571 | 1668 | 98.201 | 2.025-2.148 | 0.212 | 83 | 0.171 | 1472 | 1603 | 97.006 | 2.148-2.295 | 0.184 | 77 | 0.171 | 1370 | 1476 | 98.035 | 2.295-2.479 | 0.255 | 65 | 0.189 | 1279 | 1398 | 96.137 | 2.479-2.714 | 0.214 | 77 | 0.2 | 1158 | 1285 | 96.109 | 2.714-3.032 | 0.233 | 70 | 0.205 | 1048 | 1181 | 94.666 | 3.032-3.498 | 0.226 | 58 | 0.18 | 926 | 1044 | 94.253 | 3.498-4.275 | 0.248 | 44 | 0.162 | 809 | 897 | 95.095 | 4.275-6.01 | 0.19 | 29 | 0.177 | 647 | 724 | 93.37 | 6.01-38.72 | 0.23 | 26 | 0.203 | 356 | 435 | 87.816 |
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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 | 6.0534 | 1.5435 | 1.3764 | 3.4093 | 0.5536 | 4.72 | 0.232 | -0.2528 | 0.2086 | -0.1712 | -0.1522 | -0.141 | 0.2334 | -0.2645 | -0.0798 | 0.0747 | -0.0005 | 0.0032 | 0.092 | -0.0082 | 0.0323 | 30.3289 | -6.8996 | 58.6722 | 2 | 12.5488 | 0.2182 | 4.2606 | 3.8161 | -1.9753 | 2.5482 | 0.0575 | -0.3149 | -0.1052 | -0.2804 | -0.1116 | -0.1029 | 0.0085 | -0.1549 | 0.0541 | 0.0816 | 0.0096 | 0.0251 | 0.0397 | 0.0048 | 0.0614 | 30.0515 | -6.0718 | 57.441 | 3 | 28.0807 | 6.8917 | 15.7895 | 15.4484 | 8.609 | 24.8793 | -0.4679 | 0.2876 | 0.1468 | 0.3059 | 0.0905 | 0.4016 | -0.0975 | 0.297 | 0.3775 | 0.1753 | 0.0273 | -0.0498 | 0.0172 | 0.0196 | 0.0774 | 24.3436 | -4.601 | 51.6056 | 4 | 19.052 | 7.1425 | 0.8402 | 9.6005 | 0.9274 | 3.1462 | -0.0408 | 0.0234 | 0.1687 | -0.0876 | 0.102 | 0.0053 | 0.0279 | -0.1077 | -0.0612 | 0.0775 | 0.0142 | 0.0228 | 0.0609 | 0.0065 | -0.0025 | 22.9025 | 1.6408 | 57.579 | 5 | 10.5742 | -2.0561 | 5.3469 | 5.0495 | -0.601 | 4.9926 | 0.1147 | -0.0791 | 0.0328 | -0.1621 | 0.0681 | 0.0605 | 0.1572 | 0.0043 | -0.1828 | 0.0537 | -0.0176 | 0.0078 | 0.0318 | 0.0023 | 0.0666 | 26.7007 | 1.6181 | 59.7127 | 6 | 64.3952 | 14.9757 | 7.7806 | 8.9591 | 4.6818 | 2.4466 | 0.1017 | -0.2766 | -0.038 | -0.2323 | 0.0766 | 0.0063 | -0.1021 | -0.0137 | -0.1783 | 0.0343 | -0.0135 | 0.0155 | 0.0389 | 0.0117 | 0.0095 | 18.0365 | 1.7393 | 60.6856 | 7 | 8.2455 | 4.6756 | 2.4304 | 14.1417 | 1.6901 | 1.4405 | -0.1399 | 0.0241 | 0.0836 | 0.1199 | -0.075 | -0.1934 | 0.1102 | -0.1736 | 0.2149 | 0.031 | 0.014 | -0.0379 | 0.0362 | 0.0163 | 0.0746 | 6.2675 | -0.0443 | 63.1063 | 8 | 8.8923 | 1.9595 | -0.8576 | 6.3284 | -1.2158 | 1.7382 | -0.0115 | 0.0258 | -0.0208 | -0.0259 | 0.0262 | 0.0296 | 0.0031 | 0.0493 | -0.0147 | 0.0191 | 0.0155 | -0.002 | 0.0278 | -0.0163 | 0.0361 | 9.772 | 0.4782 | 64.3341 | 9 | 21.4533 | -10.3644 | 2.7893 | 6.7482 | -0.3391 | 0.9904 | 0.112 | -0.098 | -0.1236 | -0.0595 | -0.0557 | 0.0928 | 0.097 | 0.0028 | -0.0563 | 0.0324 | -0.0167 | 0.0053 | 0.0606 | 0.0014 | 0.0474 | 24.4843 | 0.6583 | 64.8694 | 10 | 9.1746 | -2.6723 | -1.5987 | 6.5427 | 2.4721 | 8.3819 | -0.0923 | 0.1176 | 0.0114 | 0.2485 | 0.1094 | 0.0073 | 0.0732 | 0.035 | -0.0172 | 0.0252 | 0.0004 | 0.0081 | 0.0251 | -0.0079 | 0.0492 | 30.6543 | -7.9848 | 64.5652 | 11 | 14.0618 | -6.3241 | 0.8376 | 4.3109 | -1.04 | 0.3499 | 0.0082 | -0.1699 | -0.0153 | -0.0847 | -0.0383 | 0.0886 | -0.0388 | 0.1017 | 0.0301 | 0.0592 | 0.0231 | -0.0089 | 0.0708 | -0.0191 | 0.0487 | 18.1922 | 0.8036 | 66.9655 | 12 | 6.9753 | -1.0904 | -1.9302 | 3.6884 | -0.3118 | 6.7757 | 0.0313 | -0.018 | 0.0097 | 0.0499 | -0.0551 | -0.0061 | -0.0011 | 0.0273 | 0.0238 | 0.0792 | 0.0337 | 0.0093 | 0.0831 | -0.0235 | 0.009 | 11.2371 | -0.6063 | 72.5814 | 13 | 5.7181 | -6.2546 | -0.4727 | 16.6521 | 5.1757 | 9.2994 | -0.4618 | 0.1198 | -0.0636 | 0.1709 | 0.078 | -0.1345 | 0.0647 | -0.1595 | 0.3837 | 0.1083 | 0.0218 | 0.0042 | 0.1119 | 0.0296 | 0.0552 | 20.7367 | -7.1833 | 71.9146 | 14 | 7.9362 | -3.7698 | 0.1791 | 9.0873 | 1.5406 | 7.5567 | 0.0141 | 0.0594 | 0.0561 | 0.1988 | 0.0127 | -0.0669 | 0.0736 | 0.0418 | -0.0268 | 0.0398 | 0.0073 | 0.0062 | 0.0278 | 0.0088 | 0.0694 | 27.7033 | -12.806 | 64.6522 | 15 | 16.206 | -0.9282 | -5.1307 | 1.7131 | 0.577 | 3.95 | -0.0821 | -0.0113 | 0.042 | 0.0395 | 0.0182 | -0.0176 | 0.0395 | -0.0409 | 0.0638 | 0.0306 | 0.0005 | 0.0052 | 0.0127 | -0.0089 | 0.022 | 18.119 | -7.5953 | 62.9702 | 16 | 4.8554 | 0.9857 | 5.245 | 9.4863 | -4.8266 | 51.1414 | -0.401 | 0.2498 | 0.1085 | 0.2078 | -0.2451 | -0.0136 | -1.3188 | 1.5431 | 0.6461 | 0.085 | -0.0653 | -0.0062 | 0.13 | -0.0269 | 0.1208 | 9.5707 | -6.7528 | 66.9494 | 17 | 6.6562 | 3.0715 | -0.906 | 4.3088 | 2.2478 | 6.6724 | -0.09 | 0.009 | 0.0484 | 0.0411 | 0.0399 | 0.1728 | 0.0063 | 0.1193 | 0.0501 | 0.1227 | -0.0147 | 0.0303 | 0.0658 | -0.0266 | 0.0173 | 5.0292 | -0.0037 | 77.5752 | 18 | 6.3361 | -0.8379 | 1.0826 | 12.5091 | -6.0849 | 5.6214 | 0.0708 | 0.1871 | 0.6722 | -0.0231 | -0.4655 | -0.2295 | 0.1898 | 0.2185 | 0.3947 | 0.0702 | 0.0183 | 0.0703 | 0.1013 | -0.0081 | 0.1989 | 1.6635 | 1.1732 | 69.9978 | 19 | 10.3897 | 3.3805 | -3.1272 | 13.2499 | -2.2341 | 5.9588 | -0.1228 | -0.0026 | 0.1277 | 0.2145 | -0.061 | -0.0077 | 0.0857 | -0.0749 | 0.1839 | 0.0345 | 0.0259 | -0.0037 | 0.0198 | -0.0053 | 0.0985 | 4.0088 | 4.7943 | 67.8072 | 20 | 17.3362 | 1.0649 | -2.5559 | 18.7254 | 0.2579 | 8.1722 | -0.0087 | 0.084 | 0.1665 | -0.0418 | -0.0402 | -0.2254 | -0.15 | 0.009 | 0.0489 | 0.0229 | 0.0267 | -0.0078 | 0.0279 | 0.0112 | 0.1325 | 6.7415 | 7.2458 | 65.2501 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | -1 - 7 | 1 - 9 | 2 | 2 | 8 - 12 | 10 - 14 | 3 | 3 | 13 - 17 | 15 - 19 | 4 | 4 | 18 - 29 | 20 - 31 | 5 | 5 | 30 - 33 | 32 - 35 | 6 | 6 | 34 - 38 | 36 - 40 | 7 | 7 | 39 - 44 | 41 - 46 | 8 | 8 | 45 - 50 | 47 - 52 | 9 | 9 | 51 - 59 | 53 - 61 | 10 | 10 | 60 - 64 | 62 - 66 | 11 | 11 | 65 - 73 | 67 - 75 | 12 | 12 | 74 - 84 | 76 - 86 | 13 | 13 | 85 - 89 | 87 - 91 | 14 | 14 | 90 - 97 | 92 - 99 | 15 | 15 | 98 - 110 | 100 - 112 | 16 | 16 | 111 - 117 | 113 - 119 | 17 | 17 | 118 - 130 | 120 - 132 | 18 | 18 | 131 - 135 | 133 - 137 | 19 | 19 | 136 - 141 | 138 - 143 | 20 | 20 | 142 - 147 | 144 - 149 |
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