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 | MAR345 | CCD programデータ収集 | DENZO | (HKL-2000) | データ削減 | SCALEPACK | (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 開始モデル: PDB ENTRY 2guc 解像度: 1.5→30 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.942 / SU B: 2.361 / SU ML: 0.047 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.081 / ESU R Free: 0.089 / 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 | 0.20347 | 1559 | 5.1 % | RANDOM |
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Rwork | 0.15458 | - | - | - |
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all | 0.1571 | 30820 | - | - |
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obs | 0.1571 | 29215 | 89.21 % | - |
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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: 8.775 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.02 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.28 Å2 | 0 Å2 |
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3- | - | - | 0.29 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.5→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1798 | 0 | 81 | 288 | 2167 |
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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_d0.021 | 0.021 | 1984 | X-RAY DIFFRACTION | r_bond_other_d0.01 | 0.02 | 1692 | X-RAY DIFFRACTION | r_angle_refined_deg2.096 | 1.996 | 2670 | X-RAY DIFFRACTION | r_angle_other_deg3.929 | 3 | 3962 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.316 | 5 | 242 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg40.772 | 23.182 | 88 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.598 | 15 | 315 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.979 | 15 | 13 | X-RAY DIFFRACTION | r_chiral_restr0.23 | 0.2 | 291 | X-RAY DIFFRACTION | r_gen_planes_refined0.01 | 0.02 | 2178 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 423 | X-RAY DIFFRACTION | r_nbd_refined0.238 | 0.2 | 269 | X-RAY DIFFRACTION | r_nbd_other0.213 | 0.2 | 1669 | X-RAY DIFFRACTION | r_nbtor_refined0.182 | 0.2 | 959 | X-RAY DIFFRACTION | r_nbtor_other0.103 | 0.2 | 1164 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.194 | 0.2 | 208 | 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_refined0.167 | 0.2 | 10 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.356 | 0.2 | 58 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.33 | 0.2 | 43 | 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_it1.646 | 1.5 | 1495 | X-RAY DIFFRACTION | r_mcbond_other0.357 | 1.5 | 523 | X-RAY DIFFRACTION | r_mcangle_it1.949 | 2 | 1898 | X-RAY DIFFRACTION | r_scbond_it3.44 | 3 | 925 | X-RAY DIFFRACTION | r_scangle_it4.427 | 4.5 | 771 | 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: 1.5→1.537 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.201 | 116 | - |
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Rwork | 0.152 | 2126 | - |
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obs | - | - | 89.97 % |
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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 | 0.2897 | 0.1248 | 0.0398 | 0.1421 | 0.0224 | 0.353 | 0.0233 | -0.0365 | -0.0035 | 0.0119 | -0.0141 | -0.0007 | -0.0196 | 0.0063 | -0.0092 | -0.0073 | 0.0024 | 0.0022 | -0.013 | 0.0007 | -0.0014 | -14.9232 | 2.0342 | 6.3975 | 2 | 0.1729 | 0.0672 | 0.0521 | 0.198 | 0.0255 | 0.2852 | -0.0031 | 0.0113 | -0.0164 | -0.0177 | 0.0088 | 0.0005 | 0.0033 | 0.0003 | -0.0057 | -0.0152 | 0.0007 | 0.0052 | -0.0161 | 0.0022 | -0.0091 | -22.416 | -1.9095 | -11.6556 |
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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 | AA1 - 121 | 2 - 122 | 2 | X-RAY DIFFRACTION | 2 | BB1 - 121 | 2 - 122 | | | | |
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