ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | xia2 | | データ削減 | Aimless | | 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: 4bbw 解像度: 1.97→77.863 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.933 / SU B: 13.561 / SU ML: 0.181 / 交差検証法: FREE R-VALUE / ESU R: 0.206 / ESU R Free: 0.178 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2662 | 3899 | 4.837 % |
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Rwork | 0.2304 | 76716 | - |
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all | 0.232 | - | - |
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obs | - | 80615 | 99.314 % |
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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: 1.1 Å / 溶媒モデル: MASK BULK SOLVENT |
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原子変位パラメータ | Biso mean: 43.851 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.005 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.005 Å2 | 0 Å2 |
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3- | - | - | -4.01 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.97→77.863 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8046 | 0 | 30 | 425 | 8501 |
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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_d0.005 | 0.013 | 8239 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.014 | 7791 | X-RAY DIFFRACTION | r_angle_refined_deg1.35 | 1.644 | 11190 | X-RAY DIFFRACTION | r_angle_other_deg1.17 | 1.58 | 17905 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg8.111 | 5 | 1038 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.344 | 21.264 | 435 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.743 | 15 | 1397 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg13.978 | 15 | 72 | X-RAY DIFFRACTION | r_chiral_restr0.054 | 0.2 | 1113 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 9340 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1912 | X-RAY DIFFRACTION | r_nbd_refined0.181 | 0.2 | 1416 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.174 | 0.2 | 7845 | X-RAY DIFFRACTION | r_nbtor_refined0.147 | 0.2 | 3894 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.07 | 0.2 | 3995 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.151 | 0.2 | 494 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.074 | 0.2 | 5 | X-RAY DIFFRACTION | r_nbd_other0.162 | 0.2 | 20 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.232 | 0.2 | 5 | X-RAY DIFFRACTION | r_mcbond_it1.19 | 2.959 | 4155 | X-RAY DIFFRACTION | r_mcbond_other1.19 | 2.958 | 4154 | X-RAY DIFFRACTION | r_mcangle_it1.746 | 4.433 | 5192 | X-RAY DIFFRACTION | r_mcangle_other1.746 | 4.434 | 5193 | X-RAY DIFFRACTION | r_scbond_it1.219 | 3.096 | 4084 | X-RAY DIFFRACTION | r_scbond_other1.215 | 3.096 | 4082 | X-RAY DIFFRACTION | r_scangle_it1.879 | 4.596 | 5998 | X-RAY DIFFRACTION | r_scangle_other1.879 | 4.597 | 5999 | X-RAY DIFFRACTION | r_lrange_it4.071 | 34.745 | 8875 | X-RAY DIFFRACTION | r_lrange_other4.043 | 34.531 | 8812 | X-RAY DIFFRACTION | r_ncsr_local_group_10.077 | 0.05 | 17009 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | Refine-ID | タイプ | Rms dev position (Å) | Weight position |
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1 | 1 | AX-RAY DIFFRACTION | Local ncs0.07722 | 0.0501 | 1 | 2 | BX-RAY DIFFRACTION | Local ncs0.07722 | 0.0501 | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.97-2.021 | 0.38 | 292 | 0.382 | 5429 | X-RAY DIFFRACTION | 97.0483 | 2.021-2.077 | 0.364 | 249 | 0.353 | 5345 | X-RAY DIFFRACTION | 97.4055 | 2.077-2.137 | 0.386 | 241 | 0.327 | 5304 | X-RAY DIFFRACTION | 99.3728 | 2.137-2.203 | 0.355 | 247 | 0.297 | 5181 | X-RAY DIFFRACTION | 99.505 | 2.203-2.275 | 0.364 | 251 | 0.328 | 5014 | X-RAY DIFFRACTION | 99.5274 | 2.275-2.355 | 0.336 | 226 | 0.266 | 4872 | X-RAY DIFFRACTION | 99.6871 | 2.355-2.443 | 0.27 | 268 | 0.243 | 4646 | X-RAY DIFFRACTION | 99.6957 | 2.443-2.543 | 0.293 | 237 | 0.236 | 4512 | X-RAY DIFFRACTION | 99.6224 | 2.543-2.656 | 0.306 | 230 | 0.257 | 4355 | X-RAY DIFFRACTION | 99.6306 | 2.656-2.786 | 0.27 | 224 | 0.24 | 4118 | X-RAY DIFFRACTION | 99.7244 | 2.786-2.937 | 0.275 | 215 | 0.236 | 3982 | X-RAY DIFFRACTION | 99.7386 | 2.937-3.115 | 0.299 | 200 | 0.24 | 3756 | X-RAY DIFFRACTION | 99.773 | 3.115-3.33 | 0.287 | 174 | 0.233 | 3585 | X-RAY DIFFRACTION | 99.7082 | 3.33-3.597 | 0.25 | 160 | 0.235 | 3328 | X-RAY DIFFRACTION | 99.8283 | 3.597-3.94 | 0.229 | 166 | 0.22 | 3071 | X-RAY DIFFRACTION | 99.815 | 3.94-4.405 | 0.244 | 132 | 0.19 | 2818 | X-RAY DIFFRACTION | 99.7296 | 4.405-5.086 | 0.215 | 137 | 0.173 | 2495 | X-RAY DIFFRACTION | 99.8104 | 5.086-6.229 | 0.2 | 98 | 0.188 | 2176 | X-RAY DIFFRACTION | 99.956 | 6.229-8.807 | 0.223 | 96 | 0.183 | 1706 | X-RAY DIFFRACTION | 99.9445 | 8.807-77.863 | 0.218 | 56 | 0.182 | 1023 | X-RAY DIFFRACTION | 98.9908 |
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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 | 0.9194 | -0.1442 | 0.0656 | 1.2225 | 0.6583 | 1.372 | -0.0898 | -0.1541 | 0.1353 | 0.2008 | 0.0162 | 0.0398 | -0.0157 | 0.1586 | 0.0736 | 0.0606 | -0.0074 | -0.0038 | 0.0563 | -0.0188 | 0.0389 | 0.8254 | 15.9996 | 34.3176 | 2 | 1.2507 | -0.0184 | -0.3509 | 0.8841 | 0.1859 | 0.658 | 0.0117 | -0.0128 | -0.1332 | 0.1315 | -0.037 | -0.1348 | 0.2579 | 0.2607 | 0.0253 | 0.1252 | 0.1145 | -0.0115 | 0.1511 | 0.0471 | 0.0986 | 18.9481 | -17.2218 | 13.2988 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLA34 - 552 | 2 | X-RAY DIFFRACTION | 2 | ALLB34 - 552 | | | | |
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