ソフトウェア | 名称 | バージョン | 分類 |
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CBASS | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.7.3_928)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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 開始モデル: MIF 解像度: 1.65→47.68 Å / SU ML: 0.13 / σ(F): 1.36 / 位相誤差: 14.51 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.161 | 3314 | 5.08 % |
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Rwork | 0.137 | - | - |
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obs | 0.139 | 65293 | 99.2 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.7241 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 3.7241 Å2 | 0 Å2 |
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3- | - | - | -7.4482 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→47.68 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2631 | 0 | 28 | 505 | 3164 |
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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_d0.02 | 2780 | X-RAY DIFFRACTION | f_angle_d1.748 | 3803 | X-RAY DIFFRACTION | f_dihedral_angle_d14.017 | 1014 | X-RAY DIFFRACTION | f_chiral_restr0.105 | 421 | X-RAY DIFFRACTION | f_plane_restr0.01 | 504 | | | | | |
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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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1.6515-1.6751 | 0.18 | 130 | 0.1615 | 2492 | X-RAY DIFFRACTION | 97 | 1.6751-1.7001 | 0.1714 | 125 | 0.1539 | 2545 | X-RAY DIFFRACTION | 98 | 1.7001-1.7267 | 0.2067 | 127 | 0.153 | 2534 | X-RAY DIFFRACTION | 98 | 1.7267-1.755 | 0.1865 | 149 | 0.1494 | 2507 | X-RAY DIFFRACTION | 98 | 1.755-1.7852 | 0.1638 | 151 | 0.1471 | 2535 | X-RAY DIFFRACTION | 99 | 1.7852-1.8177 | 0.1609 | 142 | 0.1403 | 2518 | X-RAY DIFFRACTION | 99 | 1.8177-1.8527 | 0.173 | 131 | 0.1346 | 2573 | X-RAY DIFFRACTION | 99 | 1.8527-1.8905 | 0.1391 | 133 | 0.1272 | 2557 | X-RAY DIFFRACTION | 99 | 1.8905-1.9316 | 0.1451 | 149 | 0.1266 | 2553 | X-RAY DIFFRACTION | 99 | 1.9316-1.9765 | 0.1644 | 131 | 0.1249 | 2562 | X-RAY DIFFRACTION | 99 | 1.9765-2.026 | 0.1381 | 154 | 0.1252 | 2550 | X-RAY DIFFRACTION | 99 | 2.026-2.0807 | 0.1356 | 141 | 0.1158 | 2557 | X-RAY DIFFRACTION | 99 | 2.0807-2.142 | 0.152 | 129 | 0.1196 | 2582 | X-RAY DIFFRACTION | 100 | 2.142-2.2111 | 0.1468 | 135 | 0.1226 | 2570 | X-RAY DIFFRACTION | 99 | 2.2111-2.2901 | 0.161 | 143 | 0.1304 | 2589 | X-RAY DIFFRACTION | 100 | 2.2901-2.3818 | 0.1551 | 141 | 0.1314 | 2588 | X-RAY DIFFRACTION | 100 | 2.3818-2.4902 | 0.2039 | 141 | 0.1386 | 2563 | X-RAY DIFFRACTION | 100 | 2.4902-2.6215 | 0.1823 | 157 | 0.1445 | 2598 | X-RAY DIFFRACTION | 100 | 2.6215-2.7857 | 0.1604 | 140 | 0.1539 | 2618 | X-RAY DIFFRACTION | 100 | 2.7857-3.0008 | 0.1786 | 129 | 0.1484 | 2636 | X-RAY DIFFRACTION | 100 | 3.0008-3.3027 | 0.1681 | 121 | 0.1432 | 2640 | X-RAY DIFFRACTION | 100 | 3.3027-3.7804 | 0.1465 | 120 | 0.126 | 2661 | X-RAY DIFFRACTION | 100 | 3.7804-4.7622 | 0.1341 | 155 | 0.1204 | 2671 | X-RAY DIFFRACTION | 100 | 4.7622-47.7044 | 0.1807 | 140 | 0.1693 | 2780 | X-RAY DIFFRACTION | 100 |
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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 | 1.7987 | -0.6046 | -0.6324 | 0.8829 | 0.2779 | 2.0207 | -0.0275 | -0.1578 | 0.0479 | 0.0582 | 0.0607 | -0.1217 | -0.019 | 0.0632 | -0.0021 | 0.0946 | -0.0309 | -0.0029 | 0.0917 | -0.0029 | 0.0977 | -23.9966 | 39.1853 | 8.3724 | 2 | 1.453 | 0.1077 | 0.0127 | 1.0592 | 0.0461 | 2.2305 | -0.0385 | -0.0112 | 0.0247 | 0.0323 | 0.0422 | -0.0573 | 0.0183 | 0.0566 | 0.014 | 0.0693 | -0.019 | -0.0024 | 0.0609 | -0.0049 | 0.0948 | -23.9822 | 37.7483 | 1.4664 | 3 | 2.2324 | 0.2964 | 0.364 | 0.9319 | -0.0557 | 0.4964 | 0.0173 | -0.117 | 0.2243 | 0.0461 | -0.039 | -0.0207 | -0.0694 | -0.0076 | 0.0323 | 0.1221 | -0.0274 | -0.0091 | 0.1336 | -0.0017 | 0.1301 | -27.098 | 49.1891 | 3.3216 | 4 | 2.401 | 0.5406 | -0.6549 | 0.9202 | -0.1909 | 1.0457 | -0.0061 | 0.0283 | 0.1131 | -0.0102 | -0.0086 | 0.041 | -0.0537 | -0.0168 | -0.0009 | 0.0908 | -0.0125 | -0.0016 | 0.0805 | -0.0123 | 0.0903 | -33.2352 | 40.0185 | 0.8479 | 5 | 0.8803 | 0.4713 | 0.5183 | 1.0851 | 0.4784 | 0.932 | 0.0508 | -0.047 | -0.1462 | -0.0035 | 0.0201 | -0.0104 | 0.0963 | -0.0155 | -0.079 | 0.1384 | -0.0172 | -0.0145 | 0.0834 | -0.0084 | 0.1274 | -36.5314 | 18.7591 | 0.8208 | 6 | 1.4861 | 0.2724 | 0.4829 | 2.093 | 0.6535 | 1.486 | 0.0706 | 0.0212 | -0.1324 | -0.0453 | 0.008 | -0.0931 | 0.1057 | 0.1073 | -0.0629 | 0.0911 | -0.0096 | -0.0041 | 0.074 | 0.0141 | 0.1007 | -33.849 | 24.4635 | 1.8065 | 7 | 0.5286 | -0.4839 | 0.4016 | 0.6376 | -0.3449 | 2.4022 | 0.0767 | -0.0523 | -0.0354 | -0.086 | 0.017 | 0.1271 | 0.1604 | -0.0177 | -0.0687 | 0.1131 | -0.0155 | -0.0214 | 0.0826 | -0.0114 | 0.1089 | -41.1776 | 29.2943 | -4.4139 | 8 | 3.3098 | -1.3827 | 2.2557 | 3.2958 | -1.9289 | 3.4072 | 0.198 | -0.3433 | -0.1853 | -0.0254 | 0.0258 | 0.3302 | 0.344 | -0.3531 | -0.1414 | 0.1679 | -0.0554 | 0.009 | 0.1453 | -0.02 | 0.158 | -46.0956 | 24.2208 | 4.4694 | 9 | 2.3696 | -0.6427 | 1.5296 | 0.8045 | -0.0795 | 4.6793 | 0.0157 | -0.1713 | -0.1047 | 0.0234 | 0.083 | 0.1517 | 0.0344 | -0.1634 | -0.0511 | 0.0715 | -0.0248 | 0.0107 | 0.0863 | -0.018 | 0.0837 | -39.4903 | 29.2034 | 7.6836 | 10 | 1.1477 | -0.1447 | -0.0819 | 1.6886 | 0.3242 | 1.6654 | -0.0234 | 0.1383 | -0 | -0.3036 | 0.0279 | -0.0378 | -0.087 | -0.0229 | 0.0393 | 0.1759 | -0.0374 | -0.0271 | 0.1173 | -0.021 | 0.1125 | -37.7356 | 28.5405 | -19.5413 | 11 | 1.2693 | -0.4927 | 0.238 | 2.1623 | -1.9683 | 2.0038 | 0.0691 | 0.0719 | 0.1625 | 0.101 | -0.1664 | -0.1175 | -0.2423 | 0.0474 | 0.05 | 0.1348 | -0.0364 | 0.0028 | 0.1032 | -0.0149 | 0.1265 | -24.966 | 35.1444 | -11.7436 | 12 | 4.5877 | 1.0374 | -2.9726 | 1.8811 | -1.7893 | 3.7028 | 0.1055 | 0.4449 | 0.2771 | -0.1665 | 0.0647 | -0.6436 | -0.0094 | 0.8337 | -0.2255 | 0.2173 | 0.0203 | 0.0275 | 0.351 | -0.0694 | 0.3528 | -16.07 | 20.4812 | -10.7673 | 13 | 3.6907 | -1.663 | 1.9514 | 4.0959 | -1.708 | 1.2532 | -0.0813 | 0.8328 | 0.0756 | -0.6388 | -0.0551 | -0.3601 | 0.1151 | 0.7071 | 0.1044 | 0.264 | -0.0838 | 0.0825 | 0.3193 | -0.0329 | 0.1967 | -17.8721 | 33.7758 | -19.6538 | 14 | 1.5286 | 0.6336 | 0.1235 | 1.0456 | -0.008 | 1.2415 | -0.0545 | 0.1278 | -0.0645 | -0.1282 | 0.0769 | -0.1153 | -0.0607 | 0.2093 | -0.0096 | 0.1359 | -0.0272 | 0.0021 | 0.1288 | -0.0207 | 0.1049 | -25.3667 | 27.9681 | -11.1115 | 15 | 1.4239 | -0.3946 | 0.7999 | 2.9026 | -0.2024 | 1.8249 | 0.0035 | 0.3114 | -0.0659 | -0.6649 | 0.0767 | -0.0092 | -0.0359 | 0.2239 | -0.0515 | 0.2523 | -0.0742 | 0.0289 | 0.2188 | -0.0126 | 0.1423 | -27.9333 | 31.5609 | -22.3064 | 16 | 0.8409 | 0.6078 | 0.6128 | 2.7944 | 0.6382 | 1.0586 | -0.0665 | 0.0928 | 0.0486 | -0.2826 | 0.0393 | 0.1113 | -0.0651 | 0.0786 | 0.0234 | 0.1202 | -0.037 | 0.0045 | 0.1198 | 0.0049 | 0.0906 | -29.2239 | 36.698 | -12.1476 |
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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 (resid 1 through 32 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 33 through 65 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 66 through 89 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 90 through 116 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 1 through 32 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 33 through 58 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 59 through 70 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 71 through 89 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 90 through 102 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 103 through 116 )11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resid 1 through 9 )12 | X-RAY DIFFRACTION | 12 | chain 'C' and (resid 10 through 19 )13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 20 through 32 )14 | X-RAY DIFFRACTION | 14 | chain 'C' and (resid 33 through 65 )15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 66 through 89 )16 | X-RAY DIFFRACTION | 16 | chain 'C' | | | | | | | | | | | | | | | |
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