ソフトウェア | 名称: BUSTER / バージョン: 2.11.2 / 分類: 精密化 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.89→40 Å / Cor.coef. Fo:Fc: 0.9474 / Cor.coef. Fo:Fc free: 0.9366 / SU R Cruickshank DPI: 0.121 / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.1966 | 1335 | 3.02 % | RANDOM |
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Rwork | 0.1763 | - | - | - |
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obs | 0.1769 | 44143 | 99.57 % | - |
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原子変位パラメータ | Biso mean: 31.84 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 6.1645 Å2 | 0 Å2 | 1.3245 Å2 |
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2- | - | -7.2948 Å2 | 0 Å2 |
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3- | - | - | 1.1303 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.198 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.89→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3368 | 0 | 48 | 366 | 3782 |
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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_d0.008 | 3543 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.05 | 4832 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1181 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 68 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 528 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 3543 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.48 | | | | X-RAY DIFFRACTION | t_other_torsion14.36 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 471 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | 13 | HARMONIC1 | X-RAY DIFFRACTION | t_utility_distance | 10 | HARMONIC1 | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 4246 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.89→1.94 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2271 | 99 | 3.04 % |
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Rwork | 0.2034 | 3156 | - |
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all | 0.2041 | 3255 | - |
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obs | - | - | 99.57 % |
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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 | 0.936 | 0.4427 | -0.2756 | 0.4662 | -0.2806 | 0.5534 | -0.0172 | 0.1422 | -0.1185 | -0.0313 | 0.0342 | -0.0188 | 0.0369 | -0.0276 | -0.017 | -0.0485 | -0.0085 | -0.0079 | -0.0123 | -0.0166 | -0.0486 | -2.5591 | 12 | -18.0952 | 2 | 0.9055 | 0.7484 | 0.0542 | 1.1821 | -0.0723 | 0.3798 | 0.0677 | -0.0444 | -0.0037 | 0.1277 | -0.0192 | 0.1239 | -0.0085 | -0.0988 | -0.0485 | -0.0465 | 0.0047 | 0.0102 | -0.0302 | -0.0082 | -0.0611 | -16.1787 | 21.2431 | -11.6823 |
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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 | { H|2 - H|226 } | H2 - 226 | 2 | X-RAY DIFFRACTION | 2 | { L|2 - L|220 } | L2 - 220 | | |
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