ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.0精密化 | MOSFLM | | データ削減 | SCALEPACK | | 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: 単波長異常分散 開始モデル: NONE 解像度: 3.35→36.37 Å / Cor.coef. Fo:Fc: 0.9644 / Cor.coef. Fo:Fc free: 0.9422 / 交差検証法: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.375
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2221 | 1087 | 4.96 % | RANDOM |
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Rwork | 0.1713 | - | - | - |
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obs | 0.1738 | 21896 | 99.18 % | - |
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原子変位パラメータ | Biso mean: 157.27 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 16.5458 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 16.5458 Å2 | 0 Å2 |
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3- | - | - | -33.0916 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.932 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3.35→36.37 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5879 | 0 | 0 | 1 | 5880 |
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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 | 6001 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.42 | 8143 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 2034 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 163 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 866 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 6001 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.08 | | | | X-RAY DIFFRACTION | t_other_torsion23.25 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 793 | 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 | 7092 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 3.35→3.51 Å / Total num. of bins used: 11
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2788 | 154 | 5.31 % |
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Rwork | 0.2318 | 2745 | - |
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all | 0.2343 | 2899 | - |
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obs | - | - | 99.18 % |
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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 | 4.716 | -1.4032 | 0.0288 | 4.4163 | -0.5564 | 2.9576 | -0.3934 | 0.3562 | 0.9499 | -0.1353 | 0.1072 | -0.6133 | 0.1832 | 0.2163 | 0.2862 | -0.5907 | -0.0572 | -0.186 | -0.3961 | 0.086 | 0.7457 | 32.278 | -63.2299 | 13.6231 | 2 | 4.8759 | 0.169 | 1.0926 | 3.6893 | -0.1717 | 2.145 | -0.301 | 0.5682 | 0.5225 | -0.3018 | 0.1492 | -0.0868 | -0.071 | 0.1364 | 0.1518 | -0.4771 | -0.1064 | -0.1698 | -0.3422 | 0.2836 | 0.7386 | -7.8551 | -48.6038 | -6.1198 |
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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 | X-RAY DIFFRACTION | 2 | { B|* } | |
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