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 | SBC-Collect | | データ収集 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.2→49.33 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.955 / SU B: 1.303 / SU ML: 0.028 / Isotropic thermal model: Anisotropic / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.05 / ESU R Free: 0.048 / 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 | 0.19227 | 5639 | 5 % | RANDOM |
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Rwork | 0.15834 | - | - | - |
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all | 0.16004 | 112526 | - | - |
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obs | 0.16004 | 112526 | 98.26 % | - |
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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: 15.385 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.04 Å2 | 0 Å2 | -0.08 Å2 |
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2- | - | 0.08 Å2 | 0 Å2 |
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3- | - | - | -0.12 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.2→49.33 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4013 | 0 | 0 | 449 | 4462 |
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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_d0.015 | 0.022 | 4140 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.702 | 1.968 | 5686 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.494 | 5 | 553 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.402 | 24 | 215 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.747 | 15 | 770 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.989 | 15 | 41 | X-RAY DIFFRACTION | r_chiral_restr0.112 | 0.2 | 616 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 3303 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.225 | 0.2 | 1861 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.313 | 0.2 | 2910 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.168 | 0.2 | 411 | 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_refined0.288 | 0.2 | 172 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.215 | 0.2 | 80 | 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_it2.099 | 1.5 | 2569 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it2.786 | 2 | 4122 | X-RAY DIFFRACTION | r_scbond_it4.076 | 3 | 1774 | X-RAY DIFFRACTION | r_scangle_it5.472 | 4.5 | 1541 | 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: 1.2→1.23 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.226 | 395 | - |
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Rwork | 0.169 | 7523 | - |
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obs | - | 7918 | 94.27 % |
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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 | 0.0869 | 0.0501 | -0.0332 | 0.158 | -0.0258 | 0.1679 | -0.0008 | -0.0122 | 0 | 0.0019 | -0.0028 | -0.0036 | 0.0056 | -0.003 | 0.0036 | -0.0088 | 0.0009 | 0.0001 | 0.0001 | 0.0005 | -0.0069 | 31.0651 | 27.6242 | 39.3614 | 2 | 0.0786 | -0.0574 | -0.0797 | 0.0478 | 0.0934 | 0.2895 | 0.0022 | -0.0072 | -0.0028 | -0.0287 | 0.0043 | -0.0028 | -0.0263 | 0.0272 | -0.0065 | -0.0009 | -0.0043 | 0.0007 | -0.0008 | 0.0014 | -0.0044 | 40.4996 | 27.9837 | 19.6845 | 3 | 0.3125 | 0.2109 | -0.163 | 1.342 | 0.5956 | 0.5887 | -0.0196 | -0.0278 | 0.001 | -0.0237 | 0.0322 | -0.0291 | -0.0093 | 0.0229 | -0.0126 | -0.0108 | -0.0006 | 0.0007 | 0.0023 | 0.0007 | -0.0072 | 42.7442 | 27.8259 | 30.441 | 4 | 0.2733 | -0.2659 | -0.0532 | 0.3852 | 0.0194 | 0.1441 | -0.0246 | -0.0175 | 0.0111 | 0.0252 | 0.0198 | -0.0113 | -0.0048 | -0.0068 | 0.0048 | -0.0076 | 0.0003 | -0.002 | -0.0072 | -0.0009 | -0.0037 | 48.8183 | 57.4098 | 5.1057 | 5 | 0.3585 | 0.0988 | 0.0982 | 0.1728 | 0.2417 | 0.3434 | -0.0788 | -0.0628 | 0.0503 | 0.1713 | 0.0599 | -0.0378 | 0.0579 | 0.0331 | 0.0189 | 0.057 | 0.0331 | -0.0284 | 0.001 | -0.0016 | -0.0132 | 58.3123 | 58.7556 | 23.8708 | 6 | 1.2982 | -0.9621 | -0.4119 | 2.8677 | 1.2967 | 1.1405 | -0.1228 | -0.0962 | 0.0668 | 0.127 | 0.1447 | -0.1013 | 0.048 | 0.0475 | -0.0219 | -0.0032 | 0.0129 | -0.0181 | -0.0001 | -0.01 | -0.0086 | 60.533 | 57.9363 | 13.9217 |
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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 | AA35 - 51 | 7 - 23 | 2 | X-RAY DIFFRACTION | 1 | AA137 - 241 | 109 - 213 | 3 | X-RAY DIFFRACTION | 2 | AA52 - 119 | 24 - 91 | 4 | X-RAY DIFFRACTION | 2 | AA242 - 257 | 214 - 229 | 5 | X-RAY DIFFRACTION | 3 | AA120 - 136 | 92 - 108 | 6 | X-RAY DIFFRACTION | 4 | BB35 - 51 | 7 - 23 | 7 | X-RAY DIFFRACTION | 4 | BB137 - 241 | 109 - 213 | 8 | X-RAY DIFFRACTION | 5 | BB52 - 119 | 24 - 91 | 9 | X-RAY DIFFRACTION | 5 | BB242 - 253 | 214 - 225 | 10 | X-RAY DIFFRACTION | 6 | BB120 - 136 | 92 - 108 | | | | | | | | | | | | | | | | | | | | |
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