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 | MOSFLM | | データ削減 | CCP4 | (SCALA)データスケーリング | PHASER | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1F86 解像度: 1.45→63.37 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.959 / SU B: 1.989 / SU ML: 0.039 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.068 / ESU R Free: 0.066 / 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 | 0.19818 | 2104 | 5 % | RANDOM |
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Rwork | 0.18289 | - | - | - |
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obs | 0.18365 | 39607 | 99.93 % | - |
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all | - | 39635 | - | - |
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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: 16.277 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.22 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.45 Å2 | 0 Å2 |
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3- | - | - | 0.23 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.45→63.37 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1786 | 0 | 5 | 221 | 2012 |
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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_d0.008 | 0.022 | 1813 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.22 | 1.945 | 2482 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.801 | 5 | 232 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg27.697 | 24.03 | 67 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.056 | 15 | 273 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg10.189 | 15 | 4 | X-RAY DIFFRACTION | r_chiral_restr0.076 | 0.2 | 288 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1350 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.192 | 0.2 | 746 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.31 | 0.2 | 1232 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.105 | 0.2 | 158 | 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_refined0.17 | 0.2 | 68 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.112 | 0.2 | 22 | 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_it0.824 | 1.5 | 1175 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.368 | 2 | 1875 | X-RAY DIFFRACTION | r_scbond_it1.972 | 3 | 728 | X-RAY DIFFRACTION | r_scangle_it2.903 | 4.5 | 605 | 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: 1.451→1.488 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.234 | 178 | - |
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Rwork | 0.219 | 2833 | - |
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obs | - | - | 99.93 % |
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精密化 TLS | S11: -0.027 Å ° / 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | 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 | 0.9893 | -0.4163 | -0.0035 | 1.0556 | 0.1061 | 0.5822 | -0.0639 | 0.1019 | 0.0668 | -0.0387 | -0.0314 | 0.0228 | -0.0026 | 0.0657 | -0.0261 | 0.002 | 0.008 | -0.0324 | -0.0151 | -0.0297 | -20.6574 | 13.2679 | -6.1775 | 2 | 0.6166 | 0.2539 | -0.2086 | 1.4624 | -0.4887 | 0.6605 | 0.0766 | 0.0882 | -0.0644 | -0.0294 | 0.0759 | 0.0207 | 0.0238 | 0.0564 | -0.0264 | -0.0026 | 0.006 | -0.0214 | 0.0149 | -0.0398 | -23.5338 | 12.9427 | -25.3289 |
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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 | AA10 - 124 | 10 - 124 | 2 | X-RAY DIFFRACTION | 2 | BB10 - 124 | 10 - 124 | | | | |
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