ソフトウェア | 名称 | バージョン | 分類 |
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XTALVIEW | | 精密化 | REFMAC | 5.2.0005精密化 | ADSC | | データ収集 | XDS | | データスケーリング | |
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精密化 | 構造決定の手法: DIFFERENCE FOURIER / 解像度: 1.6→15 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.948 / SU B: 3.05 / SU ML: 0.057 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.084 / ESU R Free: 0.084 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.22 | 3178 | 5 % | RANDOM |
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Rwork | 0.194 | - | - | - |
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obs | 0.195 | 60388 | 100 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 26.88 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.46 Å2 | -0.23 Å2 | 0 Å2 |
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2- | - | -0.46 Å2 | 0 Å2 |
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3- | - | - | 0.68 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2957 | 0 | 97 | 288 | 3342 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.012 | 0.022 | 3134 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.468 | 2.011 | 4291 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.514 | 5 | 406 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg29.895 | 23.033 | 122 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.523 | 15 | 456 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.057 | 15 | 29 | X-RAY DIFFRACTION | r_chiral_restr0.086 | 0.2 | 506 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2378 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.197 | 0.2 | 1506 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.308 | 0.2 | 2141 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.123 | 0.2 | 257 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.197 | 0.2 | 46 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.214 | 0.2 | 13 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.726 | 1.5 | 2043 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.137 | 2 | 3199 | X-RAY DIFFRACTION | r_scbond_it1.864 | 3 | 1218 | X-RAY DIFFRACTION | r_scangle_it2.836 | 4.5 | 1089 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.6→1.64 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.268 | 227 | - |
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Rwork | 0.228 | 4316 | - |
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obs | - | - | 100 % |
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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 | 0.8983 | -0.3121 | 0.4133 | 1.351 | 0.5977 | 1.0891 | -0.0824 | -0.0948 | 0.063 | 0.1246 | 0.0554 | 0.0082 | 0.0203 | -0.0695 | 0.027 | -0.013 | 0.0218 | 0.0076 | -0.0748 | -0.017 | -0.0538 | 53.9561 | 12.1837 | 11.9508 | 2 | 3.8411 | 1.0788 | 1.3243 | 1.448 | 0.2555 | 1.3916 | -0.5238 | 0.8806 | 0.0604 | -0.1916 | 0.3436 | -0.2308 | -0.2673 | 0.5632 | 0.1802 | -0.0376 | -0.16 | 0.0016 | 0.1303 | -0.0136 | -0.0397 | 81.1883 | 20.5954 | 5.3197 | 3 | 2.2277 | -0.065 | -0.4736 | 2.8389 | 1.6117 | 4.5775 | -0.1236 | -0.4682 | 0.0881 | 0.4832 | -0.0234 | -0.1943 | 0.1471 | 0.1172 | 0.1469 | 0.0215 | 0.0644 | -0.0969 | -0.0014 | -0.0479 | -0.0792 | 75.0417 | 20.1456 | 32.8867 | 4 | 3.6922 | 0.7495 | 1.9437 | 2.2821 | 2.2361 | 2.7841 | -0.1746 | 0.2144 | 0.0284 | 0.0399 | 0.2787 | -0.0435 | -0.2243 | 0.2131 | -0.1041 | 0.0305 | 0.0082 | -0.0076 | -0.0335 | -0.0369 | -0.0144 | 63.6336 | 12.8406 | 9.5514 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA6 - 111 | 6 - 111 | 2 | X-RAY DIFFRACTION | 1 | AA238 - 317 | 238 - 317 | 3 | X-RAY DIFFRACTION | 2 | AA112 - 237 | 112 - 237 | 4 | X-RAY DIFFRACTION | 3 | AA318 - 406 | 318 - 406 | 5 | X-RAY DIFFRACTION | 4 | AB1449 | 1 | | | | | | | | | | |
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