ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHASER | 2.7.17位相決定 | PHENIX | 1.11.1_2575精密化 | PDB_EXTRACT | 3.24 | データ抽出 | XDS | | データ削減 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 4H9U 解像度: 2.16→19.714 Å / SU ML: 0.27 / 交差検証法: THROUGHOUT / σ(F): 0.14 / 位相誤差: 25.04
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2291 | 6980 | 4.97 % |
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Rwork | 0.1751 | - | - |
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obs | 0.1777 | 72731 | 94.7 % |
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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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原子変位パラメータ | Biso max: 80.67 Å2 / Biso mean: 30.0952 Å2 / Biso min: 5.08 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.16→19.714 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 10152 | 0 | 12 | 712 | 10876 |
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Biso mean | - | - | 25.2 | 34 | - |
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残基数 | - | - | - | - | 1292 |
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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_d0.014 | 10424 | X-RAY DIFFRACTION | f_angle_d0.868 | 14060 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 1516 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1860 | X-RAY DIFFRACTION | f_dihedral_angle_d3.735 | 6196 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.1598-2.1844 | 0.3702 | 227 | 0.2813 | 3473 | 3700 | 77 | 2.1844-2.21 | 0.3303 | 238 | 0.2706 | 4354 | 4592 | 92 | 2.21-2.2369 | 0.3512 | 234 | 0.2693 | 4468 | 4702 | 93 | 2.2369-2.2652 | 0.3298 | 201 | 0.2693 | 4297 | 4498 | 93 | 2.2652-2.295 | 0.2966 | 243 | 0.2464 | 4380 | 4623 | 93 | 2.295-2.3264 | 0.3093 | 233 | 0.2382 | 4414 | 4647 | 94 | 2.3264-2.3596 | 0.2923 | 201 | 0.2283 | 4488 | 4689 | 93 | 2.3596-2.3947 | 0.2779 | 260 | 0.2316 | 4335 | 4595 | 94 | 2.3947-2.4321 | 0.3028 | 263 | 0.2383 | 4391 | 4654 | 94 | 2.4321-2.4719 | 0.3033 | 239 | 0.2211 | 4497 | 4736 | 94 | 2.4719-2.5144 | 0.2819 | 210 | 0.2157 | 4294 | 4504 | 94 | 2.5144-2.56 | 0.2702 | 280 | 0.2181 | 4559 | 4839 | 95 | 2.56-2.6092 | 0.3163 | 217 | 0.2099 | 4371 | 4588 | 95 | 2.6092-2.6623 | 0.2559 | 241 | 0.2113 | 4469 | 4710 | 95 | 2.6623-2.72 | 0.2914 | 178 | 0.2017 | 4563 | 4741 | 95 | 2.72-2.7832 | 0.2985 | 215 | 0.2047 | 4378 | 4593 | 95 | 2.7832-2.8526 | 0.2696 | 223 | 0.1983 | 4658 | 4881 | 95 | 2.8526-2.9294 | 0.2568 | 242 | 0.203 | 4426 | 4668 | 96 | 2.9294-3.0153 | 0.2502 | 177 | 0.186 | 4577 | 4754 | 96 | 3.0153-3.1123 | 0.2568 | 219 | 0.1748 | 4499 | 4718 | 96 | 3.1123-3.2231 | 0.2117 | 265 | 0.1767 | 4576 | 4841 | 96 | 3.2231-3.3515 | 0.2162 | 218 | 0.1662 | 4529 | 4747 | 97 | 3.3515-3.5033 | 0.2177 | 282 | 0.1716 | 4512 | 4794 | 97 | 3.5033-3.6868 | 0.201 | 262 | 0.1561 | 4593 | 4855 | 97 | 3.6868-3.9161 | 0.2048 | 220 | 0.1405 | 4490 | 4710 | 97 | 3.9161-4.2158 | 0.1953 | 255 | 0.1287 | 4560 | 4815 | 97 | 4.2158-4.635 | 0.1543 | 241 | 0.1175 | 4664 | 4905 | 98 | 4.635-5.2944 | 0.1573 | 202 | 0.123 | 4573 | 4775 | 98 | 5.2944-6.628 | 0.1946 | 231 | 0.1474 | 4610 | 4841 | 98 | 6.628-19.7148 | 0.1578 | 263 | 0.1424 | 4571 | 4834 | 97 |
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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 | 0.0211 | -0.0088 | -0.0079 | 0.008 | 0.0005 | 0.0028 | -0.0108 | -0.0475 | -0.0054 | 0.0059 | 0.0046 | -0.0219 | -0.006 | -0.0023 | 0.0005 | 0.0697 | -0.0143 | 0.0227 | 0.0656 | -0.0324 | 0.1844 | -16.7447 | 1.3925 | -3.4787 | 2 | 0.0104 | -0.0072 | -0.0088 | 0.012 | -0.0042 | 0.0173 | 0.0224 | -0.012 | 0.0098 | 0.036 | -0.0343 | 0.0043 | 0.0194 | -0.0047 | 0.0012 | 0.0882 | 0.003 | 0.0256 | 0.1781 | -0.0559 | 0.1354 | -30.4534 | -12.804 | -0.1147 | 3 | 0.0172 | -0.0284 | 0.0274 | 0.1223 | -0.1067 | 0.1218 | 0.0451 | -0.049 | 0.0392 | -0.0314 | 0.0239 | 0.0023 | 0.0174 | -0.0323 | 0.0631 | 0.044 | -0.0104 | 0.0152 | 0.111 | -0.0118 | 0.1015 | -22.2354 | -8.3027 | -6.5974 | 4 | 0.0178 | 0.0063 | -0.004 | 0.0123 | -0.0113 | 0.0192 | 0.0078 | 0.0287 | 0.0303 | -0.0277 | 0.0116 | -0.0039 | 0.0452 | -0.014 | 0.0241 | 0.0889 | -0.0133 | 0.0973 | 0.0422 | 0.0262 | 0.0829 | -16.1502 | -14.2781 | -24.5762 | 5 | 0.0322 | -0.046 | -0.0243 | 0.0679 | 0.0251 | 0.0168 | -0.0005 | 0.0228 | 0.0317 | -0.0078 | 0.0697 | -0.1148 | 0.0104 | 0.0333 | 0.0828 | -0.2354 | 0.0667 | 0.1614 | 0.0526 | -0.0479 | 0.0927 | -8.442 | -12.3744 | -14.1208 | 6 | 0.0617 | 0.0462 | -0.0192 | 0.0484 | 0.0066 | 0.0378 | 0.0268 | -0.0766 | -0.0025 | 0.0728 | 0.1058 | -0.1483 | 0.0229 | 0.021 | 0.1107 | 0.0589 | 0.0426 | -0.0834 | 0.1888 | -0.0645 | 0.2621 | -3.466 | -16.119 | 3.6615 | 7 | 0.0916 | -0.0678 | 0.0315 | 0.2594 | 0.1035 | 0.0892 | -0.032 | -0.0652 | 0.0725 | 0.1457 | 0.0724 | -0.157 | 0.0925 | 0.0093 | 0.0176 | 0.1146 | 0.0055 | -0.0191 | 0.1476 | -0.0465 | 0.1173 | -12.8357 | -11.0607 | 7.7256 | 8 | 0.004 | -0.0023 | 0.0003 | 0.0031 | -0.0011 | 0.0031 | -0.0291 | -0.0018 | 0.0097 | 0.0281 | -0.0897 | 0.059 | -0.0012 | 0.0142 | 0 | 0.1301 | 0.0167 | -0.0451 | 0.1343 | -0.0417 | 0.2639 | -48.2449 | -33.5135 | -26.387 | 9 | 0.1032 | -0.0522 | -0.1113 | 0.0281 | 0.0535 | 0.1231 | 0.0816 | 0.0312 | 0.0811 | -0.2005 | 0.0302 | 0.019 | -0.0069 | 0.0307 | 0.0445 | 0.2335 | 0.0335 | -0.0657 | 0.0789 | 0.0051 | 0.1442 | -35.45 | -18.4435 | -29.762 | 10 | 0.0713 | 0.0209 | -0.0478 | 0.0078 | -0.018 | 0.071 | 0.0372 | -0.0333 | 0.0435 | -0.1189 | -0.051 | 0.1306 | -0.0281 | 0.0349 | 0.0117 | 0.0911 | 0.022 | -0.0393 | 0.0806 | -0.04 | 0.1629 | -39.1963 | -27.0922 | -23.297 | 11 | 0.057 | -0.0529 | 0.0474 | 0.0902 | -0.0706 | 0.1241 | 0.0253 | -0.096 | -0.0271 | -0.0315 | -0.0525 | 0.1059 | 0.0581 | 0.0648 | -0.0041 | 0.0254 | -0.0257 | 0.0347 | 0.0784 | -0.0083 | 0.1267 | -33.3947 | -38.1206 | -12.7679 | 12 | 0.0476 | -0.0355 | 0.0167 | 0.0464 | -0.0222 | 0.0768 | 0.077 | 0.0527 | -0.0368 | -0.1128 | 0.0077 | -0.0159 | 0.0442 | 0.0492 | 0.1133 | 0.2173 | 0.027 | -0.0041 | 0.1086 | -0.034 | 0.126 | -29.5586 | -45.1093 | -33.5155 | 13 | 0.0541 | -0.0552 | 0.0124 | 0.0753 | 0.0367 | 0.1132 | 0.0454 | 0.0605 | -0.0413 | -0.1487 | 0.0078 | 0.0234 | 0.0477 | 0.1243 | 0.1108 | 0.2465 | 0.001 | -0.0318 | 0.1053 | -0.0104 | 0.0638 | -32.4522 | -34.0303 | -38.7418 | 14 | 0.0032 | -0.0027 | -0.0001 | 0.0107 | 0.0036 | 0.0041 | 0.0247 | 0.0097 | -0.0219 | -0.0349 | 0.0003 | 0.0446 | 0.0058 | -0.0002 | 0.0041 | 0.2352 | -0.0039 | -0.1304 | 0.136 | -0.0456 | 0.3084 | -46.471 | -44.1515 | -33.6993 | 15 | 0.0402 | 0.0315 | 0.0146 | 0.0471 | -0.0027 | 0.04 | -0.049 | -0.0391 | 0.0538 | 0.0419 | 0.0542 | -0.0643 | -0.0415 | 0.0726 | 0 | 0.1714 | -0.0238 | -0.0044 | 0.1711 | 0.0275 | 0.1429 | -22.0413 | 1.0541 | 41.4066 | 16 | 0.0966 | 0.0188 | -0.0317 | 0.0984 | -0.0865 | 0.1665 | -0.031 | -0.0237 | -0.0003 | -0.0449 | 0.0938 | 0.0562 | 0.0284 | -0.0971 | 0.0708 | 0.1356 | -0.0184 | -0.0273 | 0.1726 | 0.0297 | 0.1123 | -35.4649 | -5.2621 | 36.4914 | 17 | 0.0029 | 0.0132 | 0.0081 | 0.0816 | 0.0531 | 0.0332 | -0.0425 | -0.0029 | 0.006 | 0.0464 | -0.068 | 0.0102 | 0.0669 | 0.015 | -0.0245 | 0.161 | 0.0013 | -0.0466 | 0.2148 | 0.09 | 0.1412 | 3.9542 | -14.2519 | 68.0424 | 18 | 0.0045 | 0.0022 | 0.0014 | 0.0043 | 0.0076 | 0.0073 | 0.0006 | -0.0034 | 0.0315 | 0.0033 | -0.0041 | -0.0476 | -0.0214 | -0.046 | -0 | 0.3065 | -0.0366 | -0.0639 | 0.2176 | -0.0168 | 0.1882 | -8.8377 | 1.0056 | 65.3346 | 19 | 0.0394 | 0.0028 | 0.0079 | 0.0112 | 0.0134 | 0.0182 | -0.0738 | 0.0109 | 0.0497 | 0.0355 | -0.0595 | 0.0158 | -0.0042 | 0.0535 | 0.0001 | 0.2072 | -0.0162 | -0.0465 | 0.1989 | 0.0332 | 0.1819 | -1.7622 | -6.8073 | 63.5959 | 20 | 0.0239 | -0.0116 | 0.0165 | 0.0092 | -0.006 | 0.0146 | -0.0625 | 0.0013 | -0.016 | -0.0226 | -0.0506 | 0.039 | 0.0643 | -0.0204 | -0.0064 | 0.1602 | 0.0064 | -0.0268 | 0.1309 | -0.0147 | 0.0798 | -11.1157 | -18.6623 | 52.9931 | 21 | 0.0057 | -0.0065 | 0.0094 | 0.005 | -0.0066 | 0.0108 | -0.0126 | 0.0348 | 0.0035 | -0.0072 | 0.0479 | 0.0532 | 0.0699 | 0.0445 | -0.0001 | 0.2142 | -0.0096 | -0.0186 | 0.183 | 0.0212 | 0.1732 | -8.7531 | -17.8244 | 58.5271 | 22 | 0.0019 | 0.0015 | -0.0015 | 0.0024 | 0.0007 | 0.0014 | -0.0294 | 0.0121 | -0.002 | -0.0446 | -0.0192 | -0.0028 | 0.0512 | -0.0042 | -0 | 0.3875 | -0.0132 | -0.0237 | 0.1683 | 0.0073 | 0.187 | -10.6059 | -27.2627 | 55.8052 | 23 | 0.0044 | -0.0027 | 0.0274 | 0.0009 | -0.0103 | 0.1516 | 0.0243 | -0.0194 | -0.0474 | 0.0056 | -0.0059 | -0.0253 | 0.0626 | -0.0666 | 0.0004 | 0.3213 | 0.0105 | 0.051 | 0.1024 | 0.0145 | 0.1341 | -13.6843 | -27.1091 | 65.7719 | 24 | 0.0139 | 0.0146 | 0.018 | 0.0194 | 0.0194 | 0.0271 | -0.0597 | -0.0495 | -0.0004 | 0.0442 | -0.0856 | 0.001 | 0.0201 | 0.0106 | -0.0028 | 0.3382 | -0.0064 | 0.0306 | 0.1274 | 0.0298 | 0.132 | -12.3507 | -24.9708 | 74.9019 | 25 | 0.0015 | 0.0002 | -0.0008 | 0.002 | 0.0021 | 0.0028 | 0.0158 | -0.0066 | 0.0215 | 0.036 | 0.0184 | 0.0284 | 0.0152 | -0.0162 | 0 | 0.4765 | -0.0135 | 0.0445 | 0.2843 | 0.0546 | 0.2154 | -16.3763 | -18.6592 | 84.0074 | 26 | 0.0221 | 0.0244 | -0.0049 | 0.0308 | 0.0053 | 0.0238 | -0.0025 | 0.0145 | 0.0217 | 0.1128 | -0.0551 | 0.0402 | -0.0086 | 0.0026 | 0.0001 | 0.3258 | 0.0289 | -0.0175 | 0.1946 | 0.0002 | 0.13 | -8.6989 | -12.4213 | 79.3971 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 3 through 26 )A3 - 26 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 61 )A27 - 61 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 62 through 106 )A62 - 106 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 107 through 131 )A107 - 131 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 132 through 201 )A132 - 201 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 202 through 254 )A202 - 254 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 255 through 325 )A255 - 325 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 3 through 26 )B3 - 26 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 27 through 61 )B27 - 61 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 62 through 106 )B62 - 106 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 107 through 201 )B107 - 201 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 202 through 254 )B202 - 254 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 255 through 308 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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