ソフトウェア | 名称 | バージョン | 分類 | NB |
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XDS | | データ削減 | | Aimless | | データスケーリング | | PHASER | | 位相決定 | | BUSTER | 2.11.7精密化 | | PDB_EXTRACT | 3.25 | データ抽出 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5VB9 解像度: 2.96→71.61 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.907 / SU R Cruickshank DPI: 0.726 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.88 / SU Rfree Blow DPI: 0.355 / SU Rfree Cruickshank DPI: 0.351
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.26 | 977 | 4.96 % | RANDOM |
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Rwork | 0.217 | - | - | - |
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obs | 0.219 | 19713 | 100 % | - |
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原子変位パラメータ | Biso max: 263.39 Å2 / Biso mean: 111.61 Å2 / Biso min: 61.74 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.8445 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.8445 Å2 | 0 Å2 |
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3- | - | - | 3.6889 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.39 Å |
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精密化ステップ | サイクル: final / 解像度: 2.96→71.61 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4053 | 0 | 0 | 72 | 4125 |
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Biso mean | - | - | - | 92.23 | - |
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残基数 | - | - | - | - | 528 |
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拘束条件 | Refine-ID | タイプ | 数 | Restraint function | Weight | Dev ideal |
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X-RAY DIFFRACTION | t_dihedral_angle_d1367 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes700 | HARMONIC5 | | X-RAY DIFFRACTION | t_it4158 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion542 | 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_contact4627 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d4158 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg5668 | HARMONIC2 | 1.24 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.1 | X-RAY DIFFRACTION | t_other_torsion | | | 21.58 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.96→2.98 Å / Rfactor Rfree error: 0 / Total num. of bins used: 48
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2937 | 24 | 5.84 % |
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Rwork | 0.2275 | 387 | - |
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all | 0.231 | 411 | - |
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obs | - | - | 100 % |
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精密化 TLS | T11: 0.304 Å2 / 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 °) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 6.5155 | -2.6942 | -2.4327 | 4.5126 | 0.3501 | 0 | -0.0989 | -0.0411 | 0.3796 | 0.5179 | 0.348 | -0.3895 | -0.4372 | 0.5442 | -0.2492 | -0.152 | 0.0409 | -0.304 | -0.0825 | -0.304 | 49.9663 | -10.3413 | 22.2078 | 2 | 1.1246 | -0.9857 | -2.2959 | 8.3155 | 2.9104 | 8.3155 | 0.1515 | -0.1851 | 0.1429 | 0.4353 | -0.2308 | -0.0992 | -0.2676 | 0.036 | 0.0792 | 0.0264 | 0.152 | -0.304 | 0.0693 | 0.2536 | 22.0729 | -21.1904 | 42.4345 | 3 | 2.7799 | 0.2651 | 0.7267 | 7.8652 | -2.4291 | 2.993 | -0.229 | -0.1445 | -0.5442 | 0.528 | 0.067 | -0.0347 | 0.1209 | 0.5442 | 0.162 | -0.0052 | 0.1438 | -0.304 | -0.0721 | -0.2029 | 52.2273 | -32.2835 | 24.3199 | 4 | 0 | 1.1116 | -1.8598 | 5.1244 | 0.577 | 1.2025 | -0.0595 | 0.2968 | -0.0465 | -0.328 | -0.1956 | 0.3251 | 0.0552 | -0.4102 | 0.2551 | 0.0574 | 0.152 | -0.304 | 0.0241 | 0.0928 | 17.4007 | -33.7923 | 34.4554 | 5 | 3.1112 | 2.9104 | 0.2545 | 6.2628 | 0.1415 | 6.8017 | -0.0063 | 0.4862 | 0.5442 | 0.0281 | -0.1133 | -0.5442 | -0.4675 | 0.4627 | 0.1196 | -0.152 | 0.1369 | 0.2237 | 0.0797 | 0.2967 | 66.8571 | 3.4811 | 1.1259 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | { A|1 - A|126 } | A1 - 126 | 2 | X-RAY DIFFRACTION | 2 | { A|127 - A|227 } | A127 - 227 | 3 | X-RAY DIFFRACTION | 3 | { B|1 - B|108 } | B1 - 108 | 4 | X-RAY DIFFRACTION | 4 | { B|109 - B|212 } | B109 - 212 | 5 | X-RAY DIFFRACTION | 5 | { C|41 - C|129 } | C41 - 129 | | | | | |
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