ソフトウェア | 名称 | バージョン | 分類 |
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PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.7.3_928)精密化 | XDS | | データ削減 | SCALA | | 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: 1.3→14.995 Å / SU ML: 0.19 / σ(F): 1.35 / 位相誤差: 15.98 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.1799 | 1378 | 5.04 % | 5% |
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Rwork | 0.1717 | - | - | - |
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obs | 0.1721 | 27354 | 99.46 % | - |
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all | - | 27502 | - | - |
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溶媒の処理 | 減衰半径: 0.47 Å / VDWプローブ半径: 0.8 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 63.587 Å2 / ksol: 0.473 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- | -2.1897 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -0.3406 Å2 | 0 Å2 |
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3- | - | - | 2.5304 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.3→14.995 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 727 | 0 | 1 | 155 | 883 |
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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_d0.011 | 842 | X-RAY DIFFRACTION | f_angle_d1.274 | 1139 | X-RAY DIFFRACTION | f_dihedral_angle_d10.4 | 341 | X-RAY DIFFRACTION | f_chiral_restr0.068 | 121 | X-RAY DIFFRACTION | f_plane_restr0.007 | 146 | | | | | |
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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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1.3-1.3465 | 0.3072 | 151 | 0.3307 | 2501 | X-RAY DIFFRACTION | 98 | 1.3465-1.4003 | 0.2837 | 128 | 0.2669 | 2592 | X-RAY DIFFRACTION | 100 | 1.4003-1.464 | 0.2328 | 125 | 0.2142 | 2578 | X-RAY DIFFRACTION | 100 | 1.464-1.5411 | 0.2118 | 132 | 0.1691 | 2584 | X-RAY DIFFRACTION | 100 | 1.5411-1.6376 | 0.1873 | 142 | 0.1589 | 2607 | X-RAY DIFFRACTION | 100 | 1.6376-1.7638 | 0.1628 | 141 | 0.1515 | 2576 | X-RAY DIFFRACTION | 100 | 1.7638-1.941 | 0.1754 | 129 | 0.1428 | 2624 | X-RAY DIFFRACTION | 100 | 1.941-2.2211 | 0.1574 | 159 | 0.1468 | 2605 | X-RAY DIFFRACTION | 100 | 2.2211-2.7954 | 0.1678 | 140 | 0.1517 | 2632 | X-RAY DIFFRACTION | 100 | 2.7954-14.9958 | 0.1743 | 131 | 0.185 | 2677 | X-RAY DIFFRACTION | 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 | 4.1347 | 2.8867 | -1.1201 | 3.0886 | -0.6897 | 1.3446 | 0.0454 | 0.0253 | 0.0843 | 0.0479 | -0.0286 | 0.1371 | -0.0238 | -0.1796 | 0.0016 | 0.1285 | 0.0003 | 0.0091 | 0.1521 | -0.0012 | 0.0924 | 1.5103 | -11.7985 | 15.8916 | 2 | 1.883 | 0.8956 | 1.7343 | 1.8448 | 1.3202 | 3.9814 | 0.1598 | -0.1288 | -0.1198 | 0.0021 | -0.082 | 0.078 | 0.1325 | -0.2832 | -0.0715 | 0.1371 | -0.0001 | -0.0154 | 0.1435 | 0.0099 | 0.1385 | 2.1846 | -3.4315 | 3.0173 | 3 | 6.3776 | 1.8321 | -1.2965 | 4.2321 | -0.8642 | 3.5959 | -0.0862 | -0.0705 | 0.1359 | 0.0881 | 0.0821 | -0.4727 | 0.0772 | -0.0208 | 0.0498 | 0.1158 | 0.0087 | -0.0064 | 0.079 | -0.0137 | 0.1467 | 10.9451 | -0.8395 | 6.6698 | 4 | 1.514 | 0.3933 | 0.162 | 0.6046 | 0.1019 | 1.2214 | 0.0739 | -0.1124 | -0.2478 | 0.1246 | -0.0348 | -0.0811 | 0.1291 | -0.1085 | -0.0082 | 0.1283 | -0.0168 | -0.0036 | 0.1162 | 0.0153 | 0.1343 | 4.7175 | -13.9525 | 4.4099 | 5 | 5.5448 | 4.0764 | -1.7571 | 3.3209 | -1.6676 | 1.0329 | -0.0734 | 0.0973 | -0.1096 | -0.2115 | 0.0694 | -0.1387 | -0.054 | -0.009 | -0.0252 | 0.1386 | -0.0144 | 0.0087 | 0.109 | -0.0256 | 0.1293 | 6.8187 | -12.168 | -6.7369 | 6 | 1.9021 | 0.615 | -1.1647 | 1.693 | -0.5545 | 2.5857 | -0.0231 | -0.1322 | 0.0446 | 0.0214 | 0.0266 | -0.0983 | 0.1144 | 0.1527 | 0.0512 | 0.0914 | 0.0175 | 0.0028 | 0.1047 | -0.005 | 0.1139 | 14.0958 | -11.2454 | 8.9037 |
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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 (resseq 4:19)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 20:37)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 38:44)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 45:59)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 60:72)6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 73:90) | | | | | |
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