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 2.8.0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 | 2.8.0精密化 | | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.97→25.98 Å / Cor.coef. Fo:Fc: 0.9291 / Cor.coef. Fo:Fc free: 0.8999 / Occupancy max: 1 / Occupancy min: 1 / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2574 | 602 | 5.17 % | RANDOM |
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Rwork | 0.2069 | - | - | - |
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obs | 0.2095 | 11647 | - | - |
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原子変位パラメータ | Biso max: 186.98 Å2 / Biso mean: 46.0061 Å2 / Biso min: 12.04 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.3734 Å2 | 0 Å2 | -1.4179 Å2 |
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2- | - | 4.866 Å2 | 0 Å2 |
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3- | - | - | -4.4926 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.34 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.97→25.98 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1437 | 0 | 4 | 132 | 1573 |
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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_d637 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes39 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes216 | HARMONIC5 | | X-RAY DIFFRACTION | t_it1473 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd2 | SEMIHARMONIC5 | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion208 | 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_contact1638 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d1473 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg2020 | HARMONIC2 | 1.2 | X-RAY DIFFRACTION | t_omega_torsion | | | 2.99 | X-RAY DIFFRACTION | t_other_torsion | | | 2.5 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.97→2.16 Å / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.3382 | 77 | 5.54 % |
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Rwork | 0.2403 | 1312 | - |
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all | 0.2454 | 1389 | - |
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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 | 4.4498 | -3.7555 | -1.5346 | 6.7261 | 8.0998 | 4.7851 | 0.1839 | 0.2356 | -0.8083 | 0.0375 | -0.2402 | -0.5882 | 0.0157 | -0.2701 | 0.0563 | -0.2553 | 0.0121 | -0.1046 | 0.9268 | 0.1507 | -0.333 | 30.7687 | -4.0571 | 107.3212 | 2 | 2.9754 | -0.2889 | -3.6595 | 1.4058 | 2.8422 | 11.1199 | -0.0338 | -0.489 | 0.1409 | 0.0263 | 0.0254 | -0.0298 | -0.0565 | 0.9434 | 0.0084 | -0.3321 | -0.0105 | 0.0108 | -0.0925 | 0.0116 | -0.3622 | 24.6497 | -0.2949 | 76.5362 | 3 | 11.1793 | -6.7823 | -4.2442 | 3.163 | 1.755 | -0.7889 | 0.0635 | -0.0055 | 0.1174 | 0.5022 | -0.143 | -0.0082 | -0.0212 | 0.0171 | 0.0795 | 0.0547 | 0.2508 | -0.1269 | 0.7363 | -0.0603 | -0.3195 | 38.0882 | -5.1839 | 118.8304 | 4 | 2.4286 | -3.6431 | 2.1543 | 8.5201 | -0.9787 | 0.8717 | 0.0102 | 0.1246 | 0.4288 | 0.0364 | 0.0371 | -0.005 | -0.1711 | -0.0635 | -0.0473 | -0.0619 | 0.1727 | 0.0103 | 0.3225 | 0.0465 | -0.1174 | 38.4931 | -2.6855 | 109.3138 | 5 | 2.1838 | -0.9837 | 3.1827 | 1.8375 | 4.9494 | 8.5217 | -0.1169 | -0.4495 | -0.1012 | 0.5593 | 0.1971 | -0.2621 | 0.5504 | 0.2123 | -0.0801 | -0.1859 | 0.0546 | 0.0012 | -0.0895 | 0.0332 | -0.2809 | 25.7122 | -2.9453 | 78.873 | 6 | 5.8685 | 0.7162 | 8.1264 | 0.7835 | 0.8619 | 13.5179 | -0.0671 | -0.2468 | -0.1477 | 0.1764 | 0.045 | 0.2867 | -0.3853 | -0.3829 | 0.0221 | -0.0547 | -0.0199 | 0.0161 | 0.0797 | 0.0129 | -0.1844 | 14.2072 | -1.1111 | 38.3084 | 7 | 7.2389 | 0.1418 | 1.6687 | 2.2861 | 2.9881 | 7.4997 | -0.0343 | -0.4426 | 0.2114 | 0.1863 | 0.4446 | -0.3167 | 0.1197 | 0.6989 | -0.4103 | -0.165 | -0.0111 | -0.0455 | -0.0498 | -0.0706 | -0.133 | -22.9464 | -7.7578 | -15.4178 | 8 | 4.687 | -0.6944 | 5.1222 | 0.0045 | 1.2956 | 9.2596 | 0.0398 | 0.6224 | -0.7768 | 0.2899 | -0.2704 | 0.3197 | 0.5631 | -1.2174 | 0.2306 | 0.0104 | -0.1493 | -0.0525 | 0.4533 | -0.2092 | 0.1737 | 0.4103 | -5.1151 | 15.1609 | 9 | 3.3931 | -2.3969 | -2.7946 | 0.363 | -0.5828 | 3.0607 | -0.0878 | -0.6513 | 0.3168 | 0.1408 | 0.2513 | -0.0946 | 0.0187 | 0.4026 | -0.1635 | -0.2105 | 0.0217 | -0.0466 | -0.063 | -0.0579 | -0.2081 | -24.923 | -8.0798 | -14.7333 |
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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 - 11} | A1 - 11 | 2 | X-RAY DIFFRACTION | 2 | {A|12 - 43} | A12 - 43 | 3 | X-RAY DIFFRACTION | 3 | {A|44 - 51} | A44 - 51 | 4 | X-RAY DIFFRACTION | 4 | {A|52 - 63} | A52 - 63 | 5 | X-RAY DIFFRACTION | 5 | {A|64 - 78} | A64 - 78 | 6 | X-RAY DIFFRACTION | 6 | {A|79 - 137} | A79 - 137 | 7 | X-RAY DIFFRACTION | 7 | {A|138 - 168} | A138 - 168 | 8 | X-RAY DIFFRACTION | 8 | {A|169 - 194} | A169 - 194 | 9 | X-RAY DIFFRACTION | 9 | {A|195 - 207} | A195 - 207 | | | | | | | | | |
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