ソフトウェア | 名称 | バージョン | 分類 | NB |
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SCALEPACK | | データスケーリング | | BUSTER-TNT | BUSTER 2.10.0精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | HKL-2000 | | データ削減 | | HKL-2000 | | データスケーリング | | PHASER | | 位相決定 | | BUSTER | 2.10.0精密化 | | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.31→46.01 Å / Cor.coef. Fo:Fc: 0.9169 / Cor.coef. Fo:Fc free: 0.8963 / Occupancy max: 1 / Occupancy min: 1 / SU R Cruickshank DPI: 0.335 / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2578 | 453 | 4.82 % | RANDOM |
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Rwork | 0.2029 | - | - | - |
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obs | 0.2055 | 9395 | 96.95 % | - |
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原子変位パラメータ | Biso max: 129.29 Å2 / Biso mean: 48.2024 Å2 / Biso min: 21.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -15.4649 Å2 | 0 Å2 | 4.039 Å2 |
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2- | - | -0.2456 Å2 | 0 Å2 |
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3- | - | - | 15.7105 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.348 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.31→46.01 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1484 | 0 | 4 | 78 | 1566 |
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拘束条件 | Refine-ID | タイプ | 数 | Restraint function | Weight | Dev ideal |
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X-RAY DIFFRACTION | t_dihedral_angle_d673 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes41 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes217 | HARMONIC5 | | X-RAY DIFFRACTION | t_it1520 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd0 | SEMIHARMONIC5 | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion221 | 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_contact1594 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d1520 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg2081 | HARMONIC2 | 1.24 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.2 | X-RAY DIFFRACTION | t_other_torsion | | | 2.52 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.31→2.58 Å / Total num. of bins used: 5
| Rfactor | 反射数 | %反射 |
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Rfree | 0.3336 | 120 | 4.64 % |
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Rwork | 0.2233 | 2468 | - |
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all | 0.2282 | 2588 | - |
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obs | - | - | 96.95 % |
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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 | -0.2285 | 0.5368 | -0.4514 | 1.1753 | -0.1914 | 4.7282 | -0.082 | 0.1781 | -0.0426 | -0.1849 | 0.0634 | 0.0108 | 0.1142 | 0.0992 | 0.0187 | 0.0129 | -0.0241 | -0.0102 | -0.1006 | -0.0161 | -0.0537 | 12.4603 | -0.4423 | 38.1116 | 2 | 1.8365 | -0.0695 | 2.2528 | 0 | -0.4125 | 6.466 | -0.0828 | 0.3346 | -0.0053 | -0.1085 | 0.0971 | -0.0216 | -0.0594 | 0.1559 | -0.0143 | 0.0195 | -0.0924 | -0.1035 | -0.0882 | -0.0051 | -0.0987 | 5.5906 | 1.4651 | 27.2117 | 3 | 1.0955 | -0.1994 | 0.9198 | 0.3863 | 0.5646 | 8.3778 | -0.0221 | 0.1749 | -0.0919 | 0.0617 | -0.0122 | 0.1977 | 0.3465 | 0.0531 | 0.0342 | -0.0272 | -0.0317 | -0.0127 | -0.1024 | 0.0046 | -0.0596 | 30.6403 | 0.3275 | 81.9966 | 4 | -0.3384 | 0.1269 | 0.9278 | 0 | 1.1645 | 18.0419 | 0.033 | 0.101 | -0.0164 | -0.0438 | -0.0056 | -0.0696 | -0.3697 | 0.2901 | -0.0273 | 0.059 | 0.0088 | -0.0135 | 0.0093 | -0.0001 | -0.0764 | 39.0465 | 3.0041 | 134.3028 |
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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|1 - 29} | A1 - 29 | 2 | X-RAY DIFFRACTION | 2 | {A|30 - 77} | A30 - 77 | 3 | X-RAY DIFFRACTION | 3 | {A|78 - 136} | A78 - 136 | 4 | X-RAY DIFFRACTION | 4 | {A|137 - 206} | A137 - 206 | | | | |
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