ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | MAR345dtb | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | 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 / 解像度: 2→25 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.924 / SU B: 8.574 / SU ML: 0.13 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.212 / ESU R Free: 0.187 / 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 | 0.25608 | 2129 | 5.1 % | RANDOM |
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Rwork | 0.20349 | - | - | - |
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obs | 0.20613 | 39867 | 96.6 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 41.711 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.86 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.42 Å2 | 0 Å2 |
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3- | - | - | -1.56 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→25 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4792 | 0 | 18 | 230 | 5040 |
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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 | 4904 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.193 | 1.967 | 6672 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.113 | 5 | 597 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.025 | 22.833 | 240 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.085 | 15 | 820 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.643 | 15 | 57 | X-RAY DIFFRACTION | r_chiral_restr0.081 | 0.2 | 757 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 3763 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.206 | 0.2 | 2471 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.299 | 0.2 | 3410 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.168 | 0.2 | 227 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined0.074 | 0.2 | 1 | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.209 | 0.2 | 29 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.11 | 0.2 | 16 | 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_it0.694 | 1.5 | 3118 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.104 | 2 | 4858 | X-RAY DIFFRACTION | r_scbond_it1.73 | 3 | 2038 | X-RAY DIFFRACTION | r_scangle_it2.786 | 4.5 | 1814 | 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→2.052 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.266 | 161 | - |
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Rwork | 0.237 | 2755 | - |
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obs | - | - | 92.96 % |
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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 | 3.8569 | 0.6842 | -0.5142 | 1.5247 | 0.1277 | 1.1404 | 0.0228 | -0.2489 | 0.4531 | 0.1233 | -0.0252 | 0.1642 | -0.0824 | -0.0297 | 0.0023 | -0.1088 | 0.0297 | -0.0138 | -0.2088 | -0.0032 | -0.1698 | 6.4619 | -0.3621 | -4.4721 | 2 | 3.8092 | -0.4869 | -1.8551 | 1.0046 | 0.6268 | 3.3783 | 0.1912 | 0.7926 | 0.2297 | -0.188 | 0.0288 | -0.0957 | -0.2529 | -0.2125 | -0.22 | -0.0678 | 0.0144 | 0.0272 | -0.0306 | -0.012 | -0.1308 | 18.1166 | -11.2298 | -33.2675 |
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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 | AA24 - 330 | 24 - 330 | 2 | X-RAY DIFFRACTION | 2 | BB24 - 330 | 24 - 330 | | | | |
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