ソフトウェア | 名称 | バージョン | 分類 |
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BALBES | | 位相決定 | PHENIX | (PHENIX.REFINE: DEV_1769)精密化 | PHASER | | 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: 3RQ0 解像度: 1.38→35.998 Å / SU ML: 0.1 / 交差検証法: FREE R-VALUE / σ(F): 0 / 位相誤差: 15.86 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1718 | 2328 | 4.93 % |
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Rwork | 0.1529 | - | - |
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obs | 0.1538 | 47222 | 94.96 % |
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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 | Biso mean: 16.73 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.38→35.998 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1802 | 0 | 17 | 250 | 2069 |
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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_d0.009 | 1919 | X-RAY DIFFRACTION | f_angle_d1.114 | 2618 | X-RAY DIFFRACTION | f_dihedral_angle_d11.946 | 647 | X-RAY DIFFRACTION | f_chiral_restr0.079 | 258 | X-RAY DIFFRACTION | f_plane_restr0.006 | 341 | | | | | |
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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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1.38-1.4082 | 0.232 | 131 | 0.2086 | 2355 | X-RAY DIFFRACTION | 87 | 1.4082-1.4388 | 0.2171 | 125 | 0.2061 | 2405 | X-RAY DIFFRACTION | 87 | 1.4388-1.4723 | 0.1969 | 114 | 0.1935 | 2456 | X-RAY DIFFRACTION | 90 | 1.4723-1.5091 | 0.2398 | 136 | 0.1861 | 2506 | X-RAY DIFFRACTION | 91 | 1.5091-1.5499 | 0.206 | 128 | 0.18 | 2504 | X-RAY DIFFRACTION | 92 | 1.5499-1.5955 | 0.1929 | 144 | 0.1615 | 2592 | X-RAY DIFFRACTION | 94 | 1.5955-1.647 | 0.1725 | 125 | 0.1608 | 2629 | X-RAY DIFFRACTION | 95 | 1.647-1.7058 | 0.1944 | 147 | 0.1547 | 2611 | X-RAY DIFFRACTION | 95 | 1.7058-1.7741 | 0.1841 | 125 | 0.1476 | 2652 | X-RAY DIFFRACTION | 96 | 1.7741-1.8549 | 0.171 | 153 | 0.1523 | 2667 | X-RAY DIFFRACTION | 97 | 1.8549-1.9527 | 0.1724 | 130 | 0.1422 | 2706 | X-RAY DIFFRACTION | 98 | 1.9527-2.075 | 0.1635 | 159 | 0.135 | 2717 | X-RAY DIFFRACTION | 98 | 2.075-2.2352 | 0.1617 | 142 | 0.1403 | 2727 | X-RAY DIFFRACTION | 98 | 2.2352-2.4601 | 0.1815 | 123 | 0.1519 | 2781 | X-RAY DIFFRACTION | 99 | 2.4601-2.8159 | 0.1733 | 141 | 0.1606 | 2790 | X-RAY DIFFRACTION | 99 | 2.8159-3.5473 | 0.1798 | 144 | 0.1464 | 2847 | X-RAY DIFFRACTION | 99 | 3.5473-36.0098 | 0.1363 | 161 | 0.1441 | 2949 | X-RAY DIFFRACTION | 99 |
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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 | 3.1402 | 1.1434 | -0.2242 | 1.7934 | -0.4344 | 1.8489 | 0.0132 | 0.0023 | 0.3566 | 0.0808 | -0.0106 | 0.2485 | -0.1214 | -0.0178 | 0.0127 | 0.1164 | 0.0265 | 0.0224 | 0.0882 | 0.0201 | 0.1548 | -1.1778 | 2.8326 | -5.6879 | 2 | 1.8044 | -2.4465 | -0.8679 | 3.3079 | 1.1753 | 0.414 | 0.2438 | 0.4191 | 0.0455 | -0.5793 | -0.1684 | -0.1543 | -0.246 | -0.0756 | -0.1105 | 0.172 | 0.0015 | 0.0244 | 0.2141 | -0.0011 | 0.1463 | 4.8069 | -11.5962 | -22.0445 | 3 | 1.0444 | 0.0349 | -0.1531 | 0.9303 | 0.2375 | 0.9302 | -0.0115 | 0.1344 | 0.0193 | 0.0373 | -0.0013 | 0.1025 | 0.0566 | -0.0571 | 0.028 | 0.0701 | 0.0059 | -0.0012 | 0.0728 | 0.0125 | 0.0584 | 2.51 | -10.8896 | -11.3428 | 4 | 1.646 | 0.4896 | -0.1754 | 2.331 | 0.0742 | 0.8839 | -0.0393 | 0.2226 | -0.0307 | -0.1335 | 0.0597 | -0.1187 | 0.0446 | 0.0541 | -0.0036 | 0.0811 | 0.0108 | -0.0017 | 0.1119 | -0.0006 | 0.0754 | 14.027 | -11.8977 | -12.5204 | 5 | 3.0911 | 1.2713 | -2.0926 | 2.9092 | -2.9464 | 5.0812 | -0.2434 | 0.3288 | -0.0344 | -0.3771 | 0.0093 | -0.2694 | 0.4175 | 0.0419 | 0.2215 | 0.1316 | -0.0135 | 0.0015 | 0.1298 | -0.0148 | 0.116 | 21.5347 | -9.1271 | -12.5253 | 6 | 1.711 | -0.2005 | -1.1303 | 0.8812 | -0.7406 | 2.4103 | 0.0458 | -0.0547 | 0.1974 | 0.053 | -0.0473 | -0.1255 | -0.1668 | 0.2256 | -0.0044 | 0.0924 | -0.024 | -0.0111 | 0.0867 | 0.0047 | 0.0942 | 21.6208 | 0.2693 | -4.288 | 7 | 1.2616 | 0.0579 | -0.2316 | 0.7667 | 0.0558 | 0.7241 | 0.0057 | 0.1425 | 0.106 | 0.0085 | 0.0092 | -0.0055 | -0.0146 | 0.0413 | -0.0079 | 0.0631 | 0.0108 | -0.0076 | 0.0868 | 0.0232 | 0.0504 | 11.2791 | -6.7181 | -12.1305 |
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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 49 through 69 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 70 through 83 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 84 through 144 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 145 through 177 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 178 through 200 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 201 through 233 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 234 through 279 ) | | | | | | |
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