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 | Aimless | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 解像度: 2.65→21.71 Å / Cor.coef. Fo:Fc: 0.9167 / Cor.coef. Fo:Fc free: 0.9183 / SU R Cruickshank DPI: 0.296 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.275 / SU Rfree Blow DPI: 0.205 / SU Rfree Cruickshank DPI: 0.214
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2218 | 5100 | 4.96 % | RANDOM |
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Rwork | 0.2135 | - | - | - |
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obs | 0.214 | 102825 | 94.62 % | - |
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原子変位パラメータ | Biso mean: 81.48 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -5.7739 Å2 | 0 Å2 | 15.7091 Å2 |
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2- | - | -7.4319 Å2 | 0 Å2 |
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3- | - | - | 13.2058 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.435 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.65→21.71 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 12680 | 0 | 415 | 137 | 13232 |
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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 | 13401 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.02 | 18220 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 4619 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 265 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 1910 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 13401 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 0 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion2.83 | | | | X-RAY DIFFRACTION | t_other_torsion17.8 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 1775 | 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 | 14813 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.65→2.72 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2648 | 385 | 5.07 % |
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Rwork | 0.2571 | 7212 | - |
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all | 0.2575 | 7597 | - |
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obs | - | - | 94.22 % |
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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 | 0.8436 | -0.184 | 0.7358 | 0.6045 | -0.3205 | 1.9628 | 0.0075 | -0.0839 | 0.1307 | 0.009 | 0.0614 | 0.0455 | -0.1355 | -0.1411 | -0.0689 | 0.1421 | 0.0307 | -0.2705 | -0.2018 | 0.0183 | -0.0809 | 40.602 | -6.6213 | 30.4889 | 2 | 2.0956 | 0.0277 | 2.2992 | 0.7738 | 0.0585 | 3.5264 | 0.059 | -0.0717 | -0.0751 | 0.0857 | -0.0338 | 0.1955 | 0.0269 | -0.1524 | -0.0252 | -0.0606 | 0.0182 | -0.1623 | -0.1061 | 0.0028 | -0.0886 | 28.3765 | -27.8678 | 36.4559 | 3 | 1.1213 | 0.2879 | 1.3326 | 0.6602 | 0.4886 | 2.7855 | 0.0491 | -0.0094 | -0.1723 | 0.0064 | -0.0929 | 0.1017 | 0.1506 | -0.0155 | 0.0438 | 0.1101 | 0.0839 | -0.3007 | -0.1997 | -0.0533 | -0.0156 | 42.5246 | -47.5519 | 29.436 | 4 | 1.066 | 0.1331 | 1.0674 | 0.4698 | 0.626 | 3.5211 | 0.0053 | 0.0584 | -0.1053 | -0.1322 | -0.0013 | -0.1073 | -0.0798 | 0.1728 | -0.004 | 0.1427 | 0.0542 | -0.2751 | -0.1994 | -0.033 | -0.0254 | 63.5157 | -38.437 | 18.544 | 5 | 0.7288 | -0.1924 | 0.7428 | 0.7067 | -0.6258 | 2.5839 | 0.0165 | 0.01 | 0.1404 | -0.132 | -0.0499 | -0.1552 | -0.0102 | 0.1439 | 0.0334 | 0.1718 | -0.0331 | -0.2489 | -0.2005 | 0.0177 | -0.0101 | 62.244 | -13.0846 | 19.2804 |
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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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