ソフトウェア | 名称 | 分類 |
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BUSTER | 精密化 | Aimless | データスケーリング | XDS | データ削減 | BALBES | 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→47.92 Å / Cor.coef. Fo:Fc: 0.913 / Cor.coef. Fo:Fc free: 0.897 / SU R Cruickshank DPI: 0.225 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.213 / SU Rfree Blow DPI: 0.178 / SU Rfree Cruickshank DPI: 0.185
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.266 | 4085 | 5.05 % | RANDOM |
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Rwork | 0.235 | - | - | - |
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obs | 0.237 | 80891 | 95.7 % | - |
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原子変位パラメータ | Biso mean: 36.19 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.4091 Å2 | -0.8142 Å2 | -0.4633 Å2 |
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2- | - | -3.3487 Å2 | -1.7724 Å2 |
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3- | - | - | 5.7578 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.35 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2→47.92 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9111 | 0 | 140 | 283 | 9534 |
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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_d0.009 | 9435 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.07 | 12784 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 3328 | 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 | 1622 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 9435 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.98 | | | | X-RAY DIFFRACTION | t_other_torsion17.6 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 1171 | 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 | 10696 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.02 Å / Total num. of bins used: 50
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1976 | - | 4.64 % |
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Rwork | 0.1991 | 1543 | - |
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all | 0.199 | 1618 | - |
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obs | - | - | 85.19 % |
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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 | 0.6623 | 0.054 | -0.3971 | 0.4453 | -0.2064 | 2.3265 | 0.0443 | -0.0318 | 0.0968 | -0.0008 | -0.0339 | -0.023 | -0.0708 | 0.0866 | -0.0104 | -0.1301 | -0.0181 | -0.0179 | -0.1571 | 0.0197 | 0.0685 | -20.3578 | -29.7607 | -52.5906 | 2 | 0.5474 | -0.0244 | 0.2833 | 0.4552 | -0.1293 | 2.173 | 0.0509 | 0.0365 | -0.0578 | -0.0052 | -0.0338 | -0.0134 | 0.0417 | 0.0784 | -0.0171 | -0.1148 | 0 | -0.0193 | -0.1581 | 0.0172 | 0.0649 | -44.0164 | -47.1584 | -86.0274 | 3 | 1.6829 | 0.2768 | -0.2004 | 1.0595 | -0.4073 | 1.4505 | -0.0301 | -0.1186 | -0.1179 | -0.0002 | 0.0082 | 0.0177 | 0.1397 | 0.0074 | 0.0219 | -0.1348 | -0.01 | -0.0051 | -0.1995 | 0.0088 | 0.042 | -38.4078 | -50.9424 | -19.6696 | 4 | 1.3658 | -0.1574 | 0.0026 | 0.8597 | -0.1791 | 1.1504 | -0.0418 | 0.1028 | 0.168 | -0.0373 | -0.0076 | -0.0315 | -0.1215 | -0.0158 | 0.0495 | -0.1242 | -0.0049 | -0.0245 | -0.1909 | 0.0167 | 0.0698 | -62.0568 | -26.0104 | -118.9464 | 5 | 0.0363 | -0.0215 | 0.0418 | -0.0208 | 0.079 | 0.1708 | 0.0293 | 0.0399 | -0.0173 | 0.0183 | -0.0186 | -0.07 | -0.012 | 0.1339 | -0.0107 | -0.1114 | -0.0287 | -0.0374 | -0.0826 | 0.0726 | 0.1916 | -30.6633 | -38.4499 | -69.2747 |
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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|* }3 | X-RAY DIFFRACTION | 3 | { C|* }4 | X-RAY DIFFRACTION | 4 | { D|* }5 | X-RAY DIFFRACTION | 5 | { E|* } | | | | |
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