ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.2精密化 | XDS | | データ削減 | XDS | | 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: 3KGR and 3DIF 解像度: 2.52→81.9 Å / Cor.coef. Fo:Fc: 0.9306 / Cor.coef. Fo:Fc free: 0.9059 / SU R Cruickshank DPI: 0.586 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.521 / SU Rfree Blow DPI: 0.293 / SU Rfree Cruickshank DPI: 0.304
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2673 | 1968 | 4.82 % | RANDOM |
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Rwork | 0.2191 | - | - | - |
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obs | 0.2214 | 40863 | 99.7 % | - |
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原子変位パラメータ | Biso mean: 71.52 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.6001 Å2 | 0 Å2 | 9.8843 Å2 |
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2- | - | 2.8563 Å2 | 0 Å2 |
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3- | - | - | -5.4564 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.551 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.52→81.9 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8264 | 0 | 52 | 45 | 8361 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
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X-RAY DIFFRACTION | t_bond_d0.01 | 8520 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.23 | 11614 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 2835 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 184 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 1236 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 8520 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.24 | | | | X-RAY DIFFRACTION | t_other_torsion20.31 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 1154 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 8498 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.52→2.58 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.3082 | 133 | 4.44 % |
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Rwork | 0.2642 | 2864 | - |
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all | 0.2661 | 2997 | - |
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obs | - | - | 99.7 % |
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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 | 5.1379 | 1.6088 | -0.1412 | 0.7011 | -0.2062 | 0.3494 | 0.5778 | -0.4785 | -1.0421 | 0.2683 | -0.4434 | -0.5322 | 0.215 | 0.1103 | -0.1344 | -0.1982 | -0.1836 | -0.2593 | -0.2543 | 0.1552 | -0.0414 | -35.0941 | -52.2139 | 15.9497 | 2 | 3.2766 | 1.0176 | -0.9597 | 0.7223 | -0.5692 | 0.1919 | 0.2084 | -0.6524 | 0.0154 | 0.0063 | -0.0887 | 0.0059 | 0.1076 | 0.0765 | -0.1197 | -0.1691 | -0.2831 | -0.1478 | -0.0426 | 0.0563 | -0.284 | -58.4748 | -48.2934 | 24.1387 | 3 | 2.7281 | -0.3914 | -0.0981 | 1.7961 | 0.0343 | 0.8479 | 0.1092 | 0.4507 | 0.1086 | -0.2753 | -0.1236 | -0.5529 | -0.4404 | -0.0999 | 0.0144 | -0.1669 | 0.1721 | -0.0144 | -0.2206 | -0.0899 | -0.227 | -35.5598 | -40.6109 | -14.65 | 4 | 6.2955 | -1.1669 | 0.8736 | 1.3184 | -0.3562 | -0.2251 | 0.0457 | 1.1777 | -0.2969 | -0.0806 | -0.031 | -0.0861 | -0.1444 | 0.0521 | -0.0147 | -0.2684 | 0.2978 | -0.047 | 0.0385 | -0.1573 | -0.4166 | -57.8117 | -45.3683 | -22.4323 |
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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 | { A|2 - A|211 } | 2 | X-RAY DIFFRACTION | 2 | { B|1 - B|351 } | 3 | X-RAY DIFFRACTION | 3 | { C|1 - C|208 } | 4 | X-RAY DIFFRACTION | 4 | { D|1 - D|351 } |
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