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 | XDS | | データ削減 | Aimless | | 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: 3HS2 解像度: 2.31→29.86 Å / Cor.coef. Fo:Fc: 0.9335 / Cor.coef. Fo:Fc free: 0.8965 / SU R Cruickshank DPI: 0.329 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.338 / SU Rfree Blow DPI: 0.24 / SU Rfree Cruickshank DPI: 0.241
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2452 | 211 | 5 % | RANDOM |
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Rwork | 0.1787 | - | - | - |
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obs | 0.1817 | 4497 | 97.53 % | - |
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原子変位パラメータ | Biso mean: 32.74 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.7423 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.7423 Å2 | 0 Å2 |
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3- | - | - | 1.4845 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.302 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.31→29.86 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 715 | 0 | 20 | 55 | 790 |
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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 | 753 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.19 | 1013 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 265 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 23 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 111 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 753 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.2 | | | | X-RAY DIFFRACTION | t_other_torsion20.27 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 100 | 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 | 935 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.31→2.58 Å / Total num. of bins used: 5
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2518 | 67 | 5.44 % |
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Rwork | 0.1702 | 1165 | - |
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all | 0.1746 | 1232 | - |
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obs | - | - | 97.53 % |
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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 | 5.8749 | 0.0272 | -2.9685 | 3.2026 | -1.4573 | 4.9776 | -0.374 | -0.3316 | -0.7485 | 0.06 | -0.2377 | -0.1436 | 0.5428 | -0.0341 | 0.6116 | -0.0743 | 0.0516 | 0.1191 | -0.1664 | 0.0411 | 0.0345 | -20.8251 | -2.4148 | 10.8436 | 2 | 6.7195 | 1.234 | -4.0898 | 1.5547 | 0.8259 | 3.7963 | -0.3514 | 0.6023 | -0.4009 | -0.364 | -0.0252 | -0.0043 | -0.0308 | -0.431 | 0.3766 | 0.0169 | 0.0079 | 0.0252 | -0.0827 | -0.0219 | 0.0174 | -19.8115 | 2.8559 | 4.3883 |
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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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