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: 1.9→48.31 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.948 / Rfactor Rfree error: 0 / SU R Cruickshank DPI: 0.126 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.126 / SU Rfree Blow DPI: 0.118 / SU Rfree Cruickshank DPI: 0.119
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.213 | 5293 | 5 % | RANDOM |
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Rwork | 0.184 | - | - | - |
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obs | 0.186 | 105947 | 99.9 % | - |
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原子変位パラメータ | Biso mean: 52.28 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.7857 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.7785 Å2 | 0 Å2 |
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3- | - | - | 0.9929 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.26 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.9→48.31 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8502 | 0 | 56 | 396 | 8954 |
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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 | 8789 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.11 | 11953 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 3151 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 356 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 1218 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 8789 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.47 | | | | X-RAY DIFFRACTION | t_other_torsion19.36 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 1173 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | 18 | HARMONIC1 | 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 | 10889 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→1.95 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.248 | 374 | 4.87 % |
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Rwork | 0.24 | 7309 | - |
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all | 0.24 | 7683 | - |
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obs | - | - | 99.23 % |
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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 | 1.0773 | 0.9823 | -0.2382 | 1.7833 | -0.5373 | 0.632 | -0.0253 | -0.0353 | 0.0376 | -0.0782 | 0.05 | 0.0468 | 0.1286 | -0.0951 | -0.0247 | -0.3203 | -0.0639 | -0.0062 | -0.2937 | 0.0046 | -0.3309 | 30.6007 | 6.4727 | 192.951 | 2 | 0.3334 | 0.0854 | -0.5185 | 0.1626 | 0.123 | 0.9586 | 0.0603 | -0.0175 | 0.1363 | 0.1643 | -0.1623 | -0.0238 | 0.1703 | -0.0067 | 0.102 | 0.3208 | -0.1206 | -0.0407 | 0.1415 | -0.2012 | 0.1136 | -9.2846 | 15.4607 | 233.348 | 3 | 2.8606 | 0.7863 | 0.9369 | 1.132 | 0.0946 | 1.048 | 0.1682 | -0.128 | -0.1604 | 0.0602 | -0.0947 | -0.1202 | 0.1645 | -0.1277 | -0.0735 | -0.3157 | -0.0629 | -0.0145 | -0.3342 | 0.0163 | -0.3889 | -17.0975 | 16.7311 | 215.694 | 4 | 0.2756 | -0.054 | -0.5519 | 0.3114 | 0.4308 | 1.1914 | -0.0064 | -0.069 | 0.0597 | -0.1525 | 0.1598 | -0.2075 | -0.3716 | 0.1634 | -0.1535 | 0.1796 | -0.122 | 0.0722 | 0.1834 | -0.0161 | 0.3438 | 30.4128 | 9.1441 | 173.764 | 5 | 0.3144 | 0.6808 | 0.3578 | 0.0299 | -0.4825 | 2.3812 | -0.0743 | 0.057 | 0.0756 | -0.0751 | -0.0398 | -0.066 | 0.2602 | -0.0446 | 0.1141 | -0.1145 | 0.0013 | 0.0149 | 0.0915 | 0.1357 | -0.1582 | 29.2831 | 4.6981 | 182.244 | 6 | 0 | -0.9198 | -0.7462 | 0.0052 | 0.6023 | 2.3095 | 0.0196 | -0.0296 | 0.0693 | 0.0085 | -0.228 | -0.179 | 0.086 | -0.139 | 0.2083 | 0.092 | -0.0033 | -0.1206 | -0.0296 | 0.0334 | -0.2161 | -16.3364 | 16.7862 | 225.509 |
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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|* }6 | X-RAY DIFFRACTION | 6 | { F|* } | | | | | |
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