ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.11.7精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SHARP | | 位相決定 | |
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精密化 | 構造決定の手法: 多重同系置換・異常分散 / 解像度: 1.79→14.4 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.937 / SU R Cruickshank DPI: 0.105 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.116 / SU Rfree Blow DPI: 0.106 / SU Rfree Cruickshank DPI: 0.1
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.213 | 577 | 4.81 % | RANDOM |
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Rwork | 0.191 | - | - | - |
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obs | 0.192 | 11993 | 99.4 % | - |
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原子変位パラメータ | Biso mean: 42.33 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -4.82 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -4.82 Å2 | 0 Å2 |
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3- | - | - | 9.64 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.24 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.79→14.4 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 729 | 0 | 1 | 97 | 827 |
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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 | 739 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.13 | 991 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 259 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes | 135 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 739 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 0 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion3.28 | | | | X-RAY DIFFRACTION | t_other_torsion18.98 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 90 | 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 | 904 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.79→1.97 Å / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2313 | 157 | 5.63 % |
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Rwork | 0.1935 | 2633 | - |
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all | 0.1955 | 2790 | - |
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obs | - | - | 98.48 % |
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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 | 0.9731 | -0.9774 | -1.7082 | 1.5699 | 1.4272 | 2.8309 | 0.1031 | -0.0028 | -0.0194 | -0.0479 | -0.0792 | 0.0092 | -0.2445 | 0.0488 | -0.024 | 0.0073 | 0.0045 | 0.001 | 0.0232 | -0.035 | -0.0167 | 9.8684 | 29.1096 | 3.6287 | 2 | 2.794 | -0.68 | 1.7389 | 5.6204 | 2.809 | 8.3155 | -0.1397 | 0.0391 | -0.3455 | 0.3893 | 0.1662 | 0.3881 | 0.3192 | -0.4442 | -0.0265 | -0.0528 | -0.0576 | 0.0663 | 0.0255 | 0.029 | -0.025 | 0.2488 | 19.5201 | 7.2302 |
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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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