ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | PHASES | | 位相決定 | REFMAC | 5.2 | 精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB 1TW9 解像度: 2.4→20 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.886 / SU B: 10.997 / SU ML: 0.134 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.752 / ESU R Free: 0.331 / 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 | 0.28353 | 1611 | 5 % | RANDOM |
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Rwork | 0.18951 | - | - | - |
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all | 0.19418 | - | - | - |
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obs | 0.19418 | 30348 | 99.9 % | - |
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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: 9.589 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.18 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.77 Å2 | 0 Å2 |
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3- | - | - | -1.95 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6696 | 0 | 0 | 234 | 6930 |
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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_d0.017 | 0.022 | 6860 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.75 | 1.971 | 9252 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.531 | 5 | 820 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.918 | 23.827 | 324 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.593 | 15 | 1236 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.819 | 15 | 40 | X-RAY DIFFRACTION | r_chiral_restr0.128 | 0.2 | 1000 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 5176 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.232 | 0.2 | 3277 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.316 | 0.2 | 4673 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.176 | 0.2 | 257 | 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_refined0.227 | 0.2 | 192 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.171 | 0.2 | 77 | 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_it0.683 | 1.5 | 4223 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.093 | 2 | 6632 | X-RAY DIFFRACTION | r_scbond_it2.036 | 3 | 2988 | X-RAY DIFFRACTION | r_scangle_it2.856 | 4.5 | 2620 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION Dom-ID | Auth asym-ID | 数 | タイプ | Rms dev position (Å) | Weight position |
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1 | A824 | medium positional0.32 | 0.5 | 2 | B824 | medium positional0.36 | 0.5 | 3 | C824 | medium positional0.45 | 0.5 | 4 | D824 | medium positional0.35 | 0.5 | 1 | A850 | loose positional0.82 | 5 | 2 | B850 | loose positional0.85 | 5 | 3 | C850 | loose positional1.13 | 5 | 4 | D850 | loose positional0.98 | 5 | 1 | A824 | medium thermal0.89 | 2 | 2 | B824 | medium thermal0.8 | 2 | 3 | C824 | medium thermal0.86 | 2 | 4 | D824 | medium thermal0.75 | 2 | 1 | A850 | loose thermal2.16 | 10 | 2 | B850 | loose thermal2.05 | 10 | 3 | C850 | loose thermal2.27 | 10 | 4 | D850 | loose thermal2.23 | 10 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.4→2.461 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.33 | 109 | - |
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Rwork | 0.174 | 2181 | - |
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obs | - | - | 98.96 % |
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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 | 2.6606 | -0.723 | -0.5903 | 1.5939 | 0.1465 | 4.257 | -0.1009 | 0.2459 | -0.186 | -0.0958 | -0.1064 | 0.1718 | 0.1176 | -0.3711 | 0.2073 | -0.1767 | 0.0536 | 0.0163 | -0.1317 | 0.0189 | -0.1296 | -1.3968 | 55.0562 | 63.2763 | 2 | 3.1824 | -0.8993 | -1.4485 | 1.9737 | -0.409 | 6.1468 | -0.0734 | 0.3833 | -0.1599 | -0.0173 | -0.0419 | 0.1974 | -0.1079 | -0.6833 | 0.1153 | -0.1948 | 0.0745 | 0.0193 | -0.0547 | -0.0008 | -0.1602 | -25.9893 | 15.517 | 63.0114 | 3 | 2.0302 | -0.6942 | -0.3315 | 3.2067 | -1.0794 | 3.9125 | -0.0982 | -0.0262 | -0.1773 | 0.1671 | -0.125 | -0.0004 | 0.1471 | -0.1455 | 0.2232 | -0.1271 | 0.0594 | 0.0074 | -0.1956 | 0.035 | -0.1667 | -21.241 | 6.7099 | 86.6693 | 4 | 1.8265 | -0.7953 | -0.2311 | 3.2795 | -0.9291 | 3.7778 | -0.0982 | -0.104 | -0.2105 | 0.0848 | -0.1694 | 0.0534 | 0.2338 | 0.0594 | 0.2676 | -0.1087 | 0.0852 | 0.0287 | -0.1709 | 0.0568 | -0.1371 | 3.6758 | 47.4944 | 87.0586 |
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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 - 206 | 1 - 206 | 2 | X-RAY DIFFRACTION | 2 | BB1 - 206 | 1 - 206 | 3 | X-RAY DIFFRACTION | 3 | CC1 - 206 | 1 - 206 | 4 | X-RAY DIFFRACTION | 4 | DD1 - 206 | 1 - 206 | | | | | | | | |
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