ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | HKL-2000 | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SOLVE | | 位相決定 | |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 1.75→50.19 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.936 / SU B: 4.021 / SU ML: 0.071 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.124 / ESU R Free: 0.12 / 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 | 0.22085 | 1214 | 4.5 % | RANDOM |
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Rwork | 0.18036 | - | - | - |
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obs | 0.18036 | 25908 | 98.61 % | - |
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all | - | 26273 | - | - |
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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: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 17.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.18 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.44 Å2 | 0 Å2 |
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3- | - | - | 0.26 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.75→50.19 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1999 | 0 | 0 | 252 | 2251 |
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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 | 2223 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.405 | 1.975 | 3048 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.839 | 5 | 284 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.618 | 25.862 | 87 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.617 | 15 | 405 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.101 | 0.2 | 342 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1686 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.213 | 0.2 | 1077 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.315 | 0.2 | 1556 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.235 | 0.2 | 232 | 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_refined0.124 | 0.2 | 35 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.138 | 0.2 | 21 | 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_it0.951 | 1.5 | 1402 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.446 | 2 | 2251 | X-RAY DIFFRACTION | r_scbond_it2.364 | 3 | 946 | X-RAY DIFFRACTION | r_scangle_it3.732 | 4.5 | 797 | 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: 1.749→1.794 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rwork | 0.219 | 1917 | - |
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Rfree | - | 0 | - |
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obs | - | 1917 | 96.23 % |
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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 | 0.7154 | 0.1356 | 0.0362 | 2.1172 | -0.2647 | 0.3527 | 0.0325 | -0.0001 | 0.0275 | 0.0201 | -0.0419 | 0.1165 | -0.0166 | -0.0076 | 0.0094 | -0.0332 | -0.0045 | 0.002 | -0.059 | 0.0122 | -0.0319 | 6.573 | 36.186 | 63.423 | 2 | 0.8157 | 0.3988 | 0.339 | 1.6553 | 0.2044 | 0.7173 | 0.0709 | 0.0749 | -0.0111 | -0.0728 | -0.0888 | -0.1814 | -0.0157 | 0.0794 | 0.0179 | -0.034 | 0.0069 | 0.0029 | -0.0556 | 0.0156 | -0.0154 | 24.421 | 30.224 | 60.18 |
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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 | AA49 - 54 | 12 - 17 | 2 | X-RAY DIFFRACTION | 1 | AA60 - 98 | 23 - 61 | 3 | X-RAY DIFFRACTION | 1 | AA100 - 122 | 63 - 85 | 4 | X-RAY DIFFRACTION | 2 | BB49 - 54 | 12 - 17 | 5 | X-RAY DIFFRACTION | 2 | BB60 - 98 | 23 - 61 | 6 | X-RAY DIFFRACTION | 2 | BB100 - 122 | 63 - 85 | | | | | | | | | | | | |
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