ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.11.1_2575精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.944→40.572 Å / SU ML: 0.25 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 29.04
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2699 | 588 | 4.82 % |
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Rwork | 0.2161 | - | - |
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obs | 0.2186 | 12194 | 98.49 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.944→40.572 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1458 | 0 | 0 | 174 | 1632 |
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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_d0.001 | 1474 | X-RAY DIFFRACTION | f_angle_d0.334 | 1974 | X-RAY DIFFRACTION | f_dihedral_angle_d6.107 | 926 | X-RAY DIFFRACTION | f_chiral_restr0.026 | 226 | X-RAY DIFFRACTION | f_plane_restr0.002 | 250 | | | | | |
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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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1.9444-1.98 | 0.3282 | 150 | 0.2434 | 2766 | X-RAY DIFFRACTION | 95 | 2.14-2.4497 | 0.2824 | 165 | 0.226 | 2895 | X-RAY DIFFRACTION | 100 | 2.4497-3.0862 | 0.2822 | 134 | 0.2368 | 2950 | X-RAY DIFFRACTION | 100 | 3.0862-4.1876 | 0.2434 | 139 | 0.1959 | 2995 | 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 | 0.3197 | 0.0599 | -0.0777 | 0.2011 | 0.2027 | 0.3857 | 0.0262 | -0.1015 | -0.051 | -0.0191 | 0.0266 | -0.1238 | 0.0197 | 0.1932 | 0 | 0.2067 | 0.0062 | -0.0042 | 0.1723 | -0.0184 | 0.1981 | -6.4065 | -1.3208 | -11.4545 | 2 | 0.0198 | -0.086 | 0.0155 | 0.5014 | 0.0338 | 0.0866 | -0.3414 | 0.0581 | -0.2651 | -0.1616 | 0.0445 | 0.4982 | 0.2468 | 0.2694 | -0.0053 | 0.3217 | 0.0731 | 0.0435 | 0.3582 | 0.0317 | 0.2116 | -14.8493 | -3.8355 | 5.9286 | 3 | 0.5667 | -0.2143 | -0.0233 | 0.1833 | 0.2121 | 0.3759 | -0.1226 | 0.1876 | -0.0942 | 0.0924 | -0.2537 | 0.266 | 0.065 | -0.3517 | -0.0104 | 0.1812 | 0.0003 | 0.0045 | 0.2295 | -0.0051 | 0.2223 | -14.9757 | -3.6784 | -17.1636 | 4 | 0.0191 | -0.0523 | 0.0091 | 0.1589 | 0.0329 | 0.1403 | 0.0847 | -0.153 | -0.2379 | -0.1396 | -0.0336 | 0.094 | 0.2417 | -0.1524 | -0.008 | 0.2343 | -0.008 | -0.0291 | 0.2228 | 0.0179 | 0.2052 | -4.8293 | -25.667 | -9.8704 | 5 | 0.111 | -0.0817 | -0.0591 | 0.0725 | 0.0936 | 0.1666 | -0.1452 | -0.144 | 0.2538 | 0.0377 | -0.0382 | 0.1051 | 0.0292 | -0.2146 | -0.0144 | 0.2212 | 0.0106 | 0.0153 | 0.1936 | 0.0023 | 0.2595 | -2.583 | -17.6265 | -7.4826 | 6 | 0.525 | -0.1569 | -0.0073 | 0.2237 | -0.2907 | 0.4292 | -0.1128 | 0.0971 | -0.0842 | 0.0278 | -0.159 | -0.2484 | 0.0549 | 0.2453 | -0.002 | 0.1948 | 0.0048 | -0.0131 | 0.2213 | -0.0063 | 0.2293 | 3.5486 | -19.2101 | -17.234 |
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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 7 through 53 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 54 through 63 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 64 through 96 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 8 through 33 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 34 through 63 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 64 through 97 ) | | | | | |
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