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 | XSCALE | | 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 / 解像度: 2.3→42.81 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.94 / SU R Cruickshank DPI: 0.331 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.319 / SU Rfree Blow DPI: 0.229 / SU Rfree Cruickshank DPI: 0.235
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.241 | 975 | 4.85 % | RANDOM |
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Rwork | 0.184 | - | - | - |
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obs | 0.187 | 20111 | 97.9 % | - |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.8611 Å2 | 0 Å2 | 6.5212 Å2 |
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2- | - | -4.7727 Å2 | 0 Å2 |
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3- | - | - | 2.9117 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.33 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.3→42.81 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3486 | 0 | 0 | 69 | 3555 |
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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 | 3500 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.29 | 4746 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1280 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 152 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 477 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 3500 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.4 | | | | X-RAY DIFFRACTION | t_other_torsion21.55 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 498 | 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 | 4244 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.3→2.42 Å / Rfactor Rfree error: 0 / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.249 | 133 | 4.6 % |
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Rwork | 0.228 | 2761 | - |
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all | 0.229 | 2894 | - |
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obs | - | - | 97.27 % |
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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 | 3.8591 | -1.5817 | -1.398 | 1.8888 | -0.0491 | 3.9954 | -0.3698 | -0.2252 | 0.2013 | 0.0313 | -0.0416 | -0.0203 | -0.2202 | 0.3245 | 0.4115 | -0.1209 | 0.0687 | -0.0798 | -0.2072 | -0.0616 | -0.2793 | -52.7972 | 12.0702 | 83.5144 | 2 | 2.3801 | 0.221 | -0.2927 | 3.7681 | -1.9148 | 4.4948 | 0.3297 | 0.2647 | -0.4359 | 0.3532 | -0.4031 | -0.5246 | 0.175 | -0.2059 | 0.0735 | -0.2655 | -0.047 | -0.0356 | -0.1713 | 0.0583 | -0.1895 | -28.7416 | 30.4641 | 98.3572 |
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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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