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: 3.2→25 Å / Cor.coef. Fo:Fc: 0.8932 / Cor.coef. Fo:Fc free: 0.8591 / SU R Cruickshank DPI: 0.851 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.7 / SU Rfree Blow DPI: 0.33 / SU Rfree Cruickshank DPI: 0.346
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2325 | 3053 | 5.06 % | RANDOM |
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Rwork | 0.2095 | - | - | - |
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obs | 0.2106 | 60319 | 99.87 % | - |
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原子変位パラメータ | Biso mean: 78.04 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -10.1438 Å2 | 0 Å2 | 20.301 Å2 |
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2- | - | 1.2242 Å2 | 0 Å2 |
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3- | - | - | 8.9195 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.451 Å |
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精密化ステップ | サイクル: 1 / 解像度: 3.2→25 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 12660 | 0 | 295 | 102 | 13057 |
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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 | 13271 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.01 | 18095 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 4514 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 260 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 1910 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 13271 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 0 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion2.57 | | | | X-RAY DIFFRACTION | t_other_torsion17.64 | | | | 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 | 15054 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 3.2→3.28 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.255 | 212 | 4.77 % |
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Rwork | 0.2483 | 4234 | - |
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all | 0.2486 | 4446 | - |
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obs | - | - | 99.87 % |
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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 | 1.0324 | -0.0568 | 1.0696 | 0.5237 | -0.3295 | 2.0626 | 0.021 | -0.0646 | 0.0319 | 0.0177 | 0.0957 | 0.0349 | -0.1933 | -0.1226 | -0.1167 | 0.1014 | 0.0909 | -0.1378 | -0.1043 | -0.0104 | -0.1165 | 40.3624 | -6.7321 | 30.0595 | 2 | 2.1417 | 0.2288 | 2.7083 | 0.7019 | 0.2615 | 4.1717 | 0.0834 | -0.056 | -0.0954 | 0.0828 | 0.0217 | 0.187 | 0.0386 | -0.1257 | -0.1052 | -0.0417 | 0.0343 | -0.0888 | 0.0151 | 0.0167 | -0.1144 | 28.2058 | -27.8522 | 36.0945 | 3 | 0.8334 | 0.3102 | 1.0091 | 0.4781 | 0.5063 | 2.6674 | 0.0283 | -0.0073 | -0.1825 | -0.0028 | -0.0152 | 0.1193 | 0.1375 | -0.0161 | -0.0131 | 0.0851 | 0.065 | -0.2212 | -0.1296 | -0.0291 | -0.0043 | 42.213 | -47.4847 | 29.0339 | 4 | 0.7529 | 0.0632 | 1.1331 | 0.4782 | 0.4209 | 3.9829 | 0.0271 | 0.0953 | -0.132 | -0.137 | 0.0199 | -0.0924 | -0.1123 | 0.1744 | -0.047 | 0.0595 | 0.0414 | -0.1512 | -0.0777 | -0.0353 | -0.0785 | 63.0593 | -38.4579 | 17.9821 | 5 | 1.0259 | -0.4305 | 1.3126 | 0.5623 | -0.9359 | 3.8105 | 0.0201 | 0.0503 | 0.1044 | -0.0917 | -0.0128 | -0.1463 | -0.0241 | 0.06 | -0.0073 | 0.0983 | -0.0269 | -0.1185 | -0.1156 | -0.0042 | -0.0839 | 61.825 | -13.2117 | 18.6782 |
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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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