ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0000精密化 | SBC-Collect | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SHARP | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.16→38.78 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.941 / SU B: 9.256 / SU ML: 0.13 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.227 / ESU R Free: 0.2 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.25004 | 1851 | 10.3 % | RANDOM |
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Rwork | 0.20317 | - | - | - |
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all | 0.2078 | 16189 | - | - |
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obs | 0.2078 | 16189 | 92.84 % | - |
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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: 59.765 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.14 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.89 Å2 | 0 Å2 |
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3- | - | - | -1.03 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.16→38.78 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1669 | 0 | 0 | 165 | 1834 |
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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_d0.013 | 0.022 | 1852 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.289 | 2.016 | 2494 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.007 | 5 | 231 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.255 | 23.158 | 76 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.877 | 15 | 403 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg13.675 | 15 | 18 | X-RAY DIFFRACTION | r_chiral_restr0.09 | 0.2 | 268 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1362 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.205 | 0.2 | 945 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.195 | 0.2 | 149 | 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_refined0.221 | 0.2 | 40 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.228 | 0.2 | 9 | 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_it0.696 | 1.5 | 1169 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.015 | 2 | 1827 | X-RAY DIFFRACTION | r_scbond_it1.529 | 3 | 788 | X-RAY DIFFRACTION | r_scangle_it2.428 | 4.5 | 667 | 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: 2.16→2.211 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.3 | 116 |
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Rwork | 0.256 | 822 |
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obs | - | 822 |
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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 | 4.189 | -0.83 | 0.6156 | 0.8074 | 1.7277 | 6.6806 | 0.1141 | -0.3878 | -0.4513 | 0.2297 | 0.0722 | -0.053 | 1.1043 | 0.1809 | -0.1863 | -0.0053 | 0.0227 | -0.0223 | -0.1002 | 0.0552 | -0.0281 | 8.1494 | 50.3266 | 118.6369 | 2 | 3.0947 | -0.386 | 1.0699 | 1.6573 | 3.0018 | 7.4618 | 0.3833 | 0.5785 | -0.2924 | -0.0461 | -0.5008 | 0.0023 | 0.6738 | -0.2398 | 0.1175 | -0.0474 | 0.0605 | 0.0035 | -0.0437 | -0.1018 | -0.1281 | 1.5319 | 47.8153 | 98.2635 |
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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 | AA3 - 104 | 6 - 107 | 2 | X-RAY DIFFRACTION | 2 | BB2 - 104 | 5 - 107 | | | | |
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