ソフトウェア | 名称 | バージョン | 分類 | NB |
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d*TREK | 9.9.8.6Dデータスケーリング | | PHENIX | 1.6.4_486精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | CrystalClear | | データ収集 | | d*TREK | | データ削減 | | BALBES | | 位相決定 | | MOLREP | | 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 1KNM 解像度: 1.62→35.258 Å / Occupancy max: 1 / Occupancy min: 0.23 / SU ML: 0.21 / σ(F): 1.37 / 位相誤差: 15.22 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1843 | 1086 | 7 % |
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Rwork | 0.166 | - | - |
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obs | 0.1673 | 15504 | 99.52 % |
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all | - | 15497 | - |
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溶媒の処理 | 減衰半径: 0.49 Å / VDWプローブ半径: 0.8 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 35.856 Å2 / ksol: 0.421 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.4738 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -1.4738 Å2 | 0 Å2 |
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3- | - | - | 2.9475 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.62→35.258 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1077 | 0 | 55 | 115 | 1247 |
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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_d0.006 | 1235 | X-RAY DIFFRACTION | f_angle_d1.074 | 1677 | X-RAY DIFFRACTION | f_dihedral_angle_d21.086 | 496 | X-RAY DIFFRACTION | f_chiral_restr0.074 | 166 | X-RAY DIFFRACTION | f_plane_restr0.004 | 219 | | | | | |
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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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1.62-1.6937 | 0.3405 | 128 | 0.3527 | 1700 | X-RAY DIFFRACTION | 97 | 1.6937-1.783 | 0.2901 | 133 | 0.23 | 1771 | X-RAY DIFFRACTION | 100 | 1.783-1.8947 | 0.1954 | 134 | 0.1506 | 1776 | X-RAY DIFFRACTION | 100 | 1.8947-2.041 | 0.1699 | 133 | 0.1451 | 1775 | X-RAY DIFFRACTION | 100 | 2.041-2.2464 | 0.1922 | 135 | 0.1626 | 1786 | X-RAY DIFFRACTION | 100 | 2.2464-2.5714 | 0.1899 | 136 | 0.1594 | 1801 | X-RAY DIFFRACTION | 100 | 2.5714-3.2393 | 0.1711 | 138 | 0.1551 | 1846 | X-RAY DIFFRACTION | 100 | 3.2393-35.2668 | 0.1527 | 149 | 0.1526 | 1963 | 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 | 3.6408 | 0.1579 | -0.6551 | 0.8867 | -1.1046 | 4.943 | -0.201 | 0.2149 | 0.1077 | -0.0659 | -0.0899 | 0.0608 | 0.415 | 0.2384 | 0.27 | 0.1116 | 0.0142 | -0.0208 | 0.2591 | -0.0251 | 0.0665 | 22.714 | -8.3927 | -2.5334 | 2 | 0.303 | 0.1052 | -0.0178 | 0.0716 | -0.008 | 0.1017 | -0.0492 | 0.0075 | 0.0186 | -0.0088 | -0.0018 | -0.0127 | -0.0211 | 0.0329 | 0.0252 | 0.0733 | -0.0038 | -0.014 | 0.0794 | 0.0052 | 0.0816 | 15.1133 | -4.3501 | 6.8016 | 3 | 0.0216 | 0.0349 | 0.0413 | 0.3306 | 0.0677 | 0.1253 | -0.0361 | 0.0392 | -0.0231 | -0.0125 | 0.0204 | 0.064 | 0.0249 | -0.0804 | 0.0124 | 0.0709 | -0.0263 | 0.0136 | 0.1273 | -0.0103 | 0.115 | 20.7118 | -9.333 | 2.8813 | 4 | 0.1227 | 0.0175 | 0.0535 | 0.4165 | 0.2166 | 0.3869 | 0.0213 | -0.0093 | 0.0146 | -0.1182 | -0.1053 | 0.0332 | 0.0001 | -0.1405 | 0.0685 | 0.1261 | 0.0026 | -0.0094 | 0.1371 | -0.0149 | 0.1007 | 17.5892 | -19.2264 | -1.7556 | 5 | 0.5612 | -0.4013 | -0.0155 | 0.3143 | -0.0505 | 0.2674 | -0.0287 | -0.0541 | -0.1264 | 0.0502 | 0.0253 | 0.0778 | 0.0413 | 0.041 | 0.0021 | 0.0863 | 0.0061 | 0.0057 | 0.0759 | 0.0078 | 0.0877 | 10.7048 | -18.5224 | 8.9354 | 6 | 0.3141 | 0.3125 | 0.0683 | 0.634 | 0.3269 | 0.2361 | 0.0437 | 0.0261 | -0.0322 | -0.0361 | -0.0782 | 0.0188 | -0.0534 | 0.0215 | 0.0311 | 0.1232 | 0.0036 | -0.0194 | 0.1318 | -0.0047 | 0.1277 | 8.4045 | -13.392 | -9.6128 | 7 | 1.0885 | -0.1587 | 0.2676 | 0.0379 | 0.001 | 0.2119 | 0.0848 | 0.1595 | -0.1828 | -0.0408 | 0.0036 | 0.0012 | -0.0143 | -0.0138 | -0.0523 | 0.0828 | 0.0122 | 0.0138 | 0.1074 | -0.0168 | 0.1206 | 8.2272 | -13.7974 | -5.2484 | 8 | 0.7557 | -0.128 | 0.1492 | 0.3664 | -0.1062 | 0.1155 | -0.038 | 0.0726 | -0.0859 | 0.0185 | 0.0239 | 0.0477 | -0.0146 | 0.0167 | 0.0054 | 0.0634 | -0.0045 | -0.0034 | 0.0761 | 0.0013 | 0.0585 | 3.0924 | -8.1115 | 2.264 | 9 | 0.354 | -0.6069 | 0.1217 | 1.7001 | 0.711 | 1.3259 | -0.0458 | -0.1777 | 0.0485 | -0.1492 | 0.3628 | -0.0996 | -0.0886 | 0.2444 | -0.3105 | 0.0665 | -0.0454 | 0.0188 | 0.1888 | -0.0065 | 0.1377 | 18.6743 | -6.279 | -6.15 |
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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 2:6)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 7:39)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 40:43)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 44:57)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 58:89)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 90:96)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 97:104)8 | X-RAY DIFFRACTION | 8 | (chain A and resid 105:136)9 | X-RAY DIFFRACTION | 9 | (chain A and resid 137:141) | | | | | | | | |
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