ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.9999精密化 | DENZO | | 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: 1.16→20 Å / Cor.coef. Fo:Fc: 0.984 / Cor.coef. Fo:Fc free: 0.974 / SU B: 1.117 / SU ML: 0.023 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.035 / ESU R Free: 0.039 / 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 | 0.174 | 891 | 5.1 % | RANDOM |
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Rwork | 0.132 | - | - | - |
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obs | 0.134 | 16535 | 97.4 % | - |
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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: 16.67 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.29 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.15 Å2 | 0 Å2 |
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3- | - | - | -0.44 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.16→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 418 | 1 | 156 | 575 |
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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_d0.02 | 0.021 | 466 | X-RAY DIFFRACTION | r_bond_other_d0.009 | 0.02 | 194 | X-RAY DIFFRACTION | r_angle_refined_deg1.982 | 2.112 | 716 | X-RAY DIFFRACTION | r_angle_other_deg1.267 | 2.004 | 486 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | 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_restr0.107 | 0.2 | 80 | X-RAY DIFFRACTION | r_gen_planes_refined0.031 | 0.02 | 216 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.179 | 0.2 | 70 | X-RAY DIFFRACTION | r_nbd_other0.239 | 0.2 | 200 | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other0.074 | 0.2 | 81 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.347 | 0.2 | 117 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0 | 0.2 | 1 | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.248 | 0.2 | 5 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.182 | 0.2 | 44 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.298 | 0.2 | 15 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it3.047 | 3 | 668 | X-RAY DIFFRACTION | r_scangle_it3.93 | 4.5 | 712 | X-RAY DIFFRACTION | r_rigid_bond_restr2.209 | 3 | 668 | X-RAY DIFFRACTION | r_sphericity_free11.381 | 3 | 92 | X-RAY DIFFRACTION | r_sphericity_bonded7.752 | 3 | 418 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.16→1.19 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.246 | 69 |
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Rwork | 0.18 | 1136 |
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精密化 TLS | 手法: refined / Origin x: 3.161 Å / Origin y: 1.971 Å / Origin z: 11.267 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0094 Å2 | -0.0076 Å2 | 0.003 Å2 | - | 0.0022 Å2 | 0.0063 Å2 | - | - | -0.0094 Å2 |
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L | 0.0216 °2 | -0.0828 °2 | 0.0694 °2 | - | 1.793 °2 | 0.7607 °2 | - | - | 0.9385 °2 |
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S | 0.0287 Å ° | 0.048 Å ° | -0.0098 Å ° | 0.073 Å ° | -0.028 Å ° | -0.0443 Å ° | 0.0465 Å ° | 0.0023 Å ° | -0.0008 Å ° |
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