ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | AMoRE | | 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: 1.85→30 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.934 / SU B: 2.922 / SU ML: 0.087 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): -3 / ESU R: 0.123 / ESU R Free: 0.132 / 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 | 0.24731 | 1130 | 5.1 % | RANDOM |
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Rwork | 0.18934 | - | - | - |
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all | 0.19207 | 20912 | - | - |
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obs | 0.19207 | 20912 | 100 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 35.318 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.86 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.24 Å2 | 0 Å2 |
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3- | - | - | 2.11 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.85→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1547 | 0 | 0 | 135 | 1682 |
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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 | 1572 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.934 | 1.959 | 2124 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.109 | 5 | 193 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.164 | 0.2 | 233 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 1208 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.228 | 0.2 | 597 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.212 | 0.2 | 127 | 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_refined0.244 | 0.2 | 42 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.227 | 0.2 | 20 | 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_it3.269 | 3 | 965 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it5.602 | 5 | 1531 | X-RAY DIFFRACTION | r_scbond_it6.772 | 6 | 607 | X-RAY DIFFRACTION | r_scangle_it10.112 | 8 | 593 | 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: 1.85→1.898 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.314 | 97 |
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Rwork | 0.257 | 1512 |
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精密化 TLS | 手法: refined / Origin x: -1.9379 Å / Origin y: 21.5452 Å / Origin z: 3.0116 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0881 Å2 | 0.0022 Å2 | -0.0127 Å2 | - | 0.0712 Å2 | -0.0276 Å2 | - | - | 0.0188 Å2 |
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L | 2.042 °2 | 0.3526 °2 | 0.0686 °2 | - | 1.3067 °2 | 0.0757 °2 | - | - | 0.3879 °2 |
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S | -0.0557 Å ° | 0.1279 Å ° | -0.0628 Å ° | -0.2035 Å ° | -0.0094 Å ° | 0.1045 Å ° | -0.0045 Å ° | 0.0613 Å ° | 0.0652 Å ° |
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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 | AA4 - 37 | 4 - 37 | 2 | X-RAY DIFFRACTION | 1 | AA51 - 82 | 51 - 82 | 3 | X-RAY DIFFRACTION | 1 | AA97 - 108 | 97 - 108 | 4 | X-RAY DIFFRACTION | 1 | AA127 - 160 | 127 - 160 | 5 | X-RAY DIFFRACTION | 1 | AA171 - 203 | 171 - 203 | 6 | X-RAY DIFFRACTION | 1 | AA217 - 224 | 217 - 224 | | | | | | | | | | | | |
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