ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | MOLREP | | 位相決定 | BUSTER | 2.11.5精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1OJ6 解像度: 1.74→21.24 Å / Cor.coef. Fo:Fc: 0.9313 / Cor.coef. Fo:Fc free: 0.8979 / SU R Cruickshank DPI: 0.128 / Isotropic thermal model: OVERALL ANISOTROPIC B VALUE / 交差検証法: THROUGHOUT / σ(F): 0 立体化学のターゲット値: REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797 REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2294 | 1389 | 5 % | RANDOM |
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Rwork | 0.1814 | - | - | - |
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obs | 0.1837 | 27772 | 98.76 % | - |
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原子変位パラメータ | Biso mean: 20.29 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -4.0655 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.0725 Å2 | 0 Å2 |
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3- | - | - | 3.993 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: 1.74→21.24 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2323 | 0 | 86 | 246 | 2655 |
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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 | 2490 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg0.96 | 3412 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 820 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 49 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 381 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 2490 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 0 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion | | | | X-RAY DIFFRACTION | t_other_torsion | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | | | | 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 | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.74→1.81 Å / Total num. of bins used: 14
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2281 | 128 | 5.03 % |
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Rwork | 0.213 | 2419 | - |
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all | 0.2138 | 2547 | - |
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obs | - | - | 98.76 % |
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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 | 1.2837 | 0.0242 | -0.1989 | 0.518 | 0.2018 | 1.0402 | 0.0058 | -0.0307 | -0.0697 | -0.0413 | -0.0089 | -0.001 | 0.03 | -0.0905 | 0.0031 | -0.1513 | -0.0067 | -0.0031 | -0.1191 | 0.0161 | -0.1317 | 12.8169 | -5.0869 | -7.9608 | 2 | 0.5506 | -0.2217 | -0.1265 | 0.6485 | -0.1419 | 0.63 | 0.0236 | 0.0616 | -0.0032 | -0.0319 | -0.0061 | -0.0174 | -0.0493 | -0.0296 | -0.0174 | -0.1091 | -0.017 | -0.0013 | -0.1077 | -0.0025 | -0.1254 | 27.0958 | 12.596 | -13.0555 |
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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 | { A|3 - A|149 A|201 - A|201 } | A3 - 149 | 2 | X-RAY DIFFRACTION | 1 | { A|3 - A|149 A|201 - A|201 } | A201 | 3 | X-RAY DIFFRACTION | 2 | { B|2 - B|149 B|201 - B|201 } | B2 - 149 | 4 | X-RAY DIFFRACTION | 2 | { B|2 - B|149 B|201 - B|201 } | B201 | | | | |
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