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 | 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: D_1000228600 解像度: 1.4→22.44 Å / SU ML: 0.1 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 18.46
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2029 | 761 | 4.97 % |
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Rwork | 0.1636 | - | - |
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obs | 0.1656 | 15317 | 98.81 % |
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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: 1.4→22.44 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 699 | 0 | 0 | 113 | 812 |
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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 | 739 | X-RAY DIFFRACTION | f_angle_d0.759 | 996 | X-RAY DIFFRACTION | f_dihedral_angle_d1.657 | 473 | X-RAY DIFFRACTION | f_chiral_restr0.05 | 114 | X-RAY DIFFRACTION | f_plane_restr0.003 | 126 | | | | | |
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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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1.4005-1.4505 | 0.188 | 159 | 0.1546 | 2888 | X-RAY DIFFRACTION | 99 | 1.4505-1.5086 | 0.1815 | 147 | 0.1447 | 2931 | X-RAY DIFFRACTION | 100 | 1.5086-1.5772 | 0.203 | 142 | 0.1674 | 2914 | X-RAY DIFFRACTION | 100 | 1.5772-1.6604 | 0.225 | 160 | 0.1569 | 2936 | X-RAY DIFFRACTION | 100 | 1.6604-1.7643 | 0.1986 | 153 | 0.1743 | 2887 | X-RAY DIFFRACTION | 95 |
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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 | 0.6391 | 0.2057 | 0.4619 | 0.6253 | 0.2533 | 0.6061 | -0.0516 | 0.1357 | 0.0518 | 0.0145 | 0.0629 | -0.0427 | -0.0198 | 0.2651 | 0.0026 | 0.0574 | -0.0117 | -0.0047 | 0.0706 | -0.0033 | 0.0584 | 12.4177 | 4.5899 | 12.0265 | 2 | 0.0655 | -0.1404 | -0.1029 | 0.2817 | 0.2306 | 0.1998 | 0.0951 | 0.4078 | -0.2753 | -0.0981 | -0.0845 | -0.0102 | 0.339 | -0.0615 | 0.1558 | 0.0848 | 0.0284 | 0.0044 | 0.1454 | -0.0415 | 0.0943 | 11.5337 | -4.6929 | 2.277 | 3 | 0.018 | 0.07 | 0.0281 | 0.779 | -0.2896 | 0.3893 | 0.023 | -0.158 | 0.1475 | 0.3991 | 0.0191 | 0.4142 | -0.1103 | -0.3547 | 0.0268 | 0.1052 | 0.0096 | 0.0209 | 0.087 | -0.0072 | 0.0955 | 2.0242 | 0.5944 | 15.4847 | 4 | 0.0455 | -0.0285 | 0.1512 | 0.0187 | -0.0971 | 0.5284 | 0.0083 | -0.2115 | -0.3082 | 0.2816 | -0.1847 | 0.6725 | 0.3555 | -0.2321 | -0.1771 | 0.2104 | -0.0401 | 0.062 | 0.1618 | -0.0269 | 0.287 | -1.4858 | 12.1968 | 22.0275 | 5 | 0.1371 | 0.0255 | -0.1946 | 0.5623 | 0.5275 | 0.8502 | -0.003 | 0.0583 | 0.063 | -0.0546 | -0.08 | 0.2142 | -0.0932 | -0.3178 | -0.0072 | 0.0655 | 0.0016 | -0.0141 | 0.0583 | -0.0062 | 0.0627 | 3.8699 | 11.6341 | 11.4071 | 6 | 0.1583 | -0.0831 | -0.1838 | 0.3686 | 0.0378 | 0.5558 | 0.1632 | 0.221 | -0.1056 | -0.1139 | -0.0501 | -0.0277 | -0.0784 | 0.2249 | 0.1227 | 0.0898 | 0.0097 | -0.0092 | 0.1007 | -0.0259 | 0.0728 | 5.4213 | 0.8772 | -2.1331 | 7 | 0.1234 | 0.0392 | 0.0181 | 0.325 | -0.2297 | 0.1836 | 0.0981 | 0.2284 | -0.1232 | -0.3971 | -0.1661 | -0.1194 | 0.1643 | 0.021 | -0.0151 | 0.2209 | 0.0352 | 0.0141 | 0.2604 | -0.0852 | 0.1971 | 7.4556 | -7.6325 | -10.7333 |
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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 9 through 31 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 32 through 45 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 46 through 55 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 56 through 65 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 66 through 78 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 79 through 89 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 90 through 94 ) | | | | | | |
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