ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0258精密化 | CrystalClear | | データ削減 | CrystalClear | | 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: 2xpv 解像度: 2.3→30.2 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.93 / SU B: 26.982 / SU ML: 0.284 / 交差検証法: FREE R-VALUE / ESU R: 0.464 / ESU R Free: 0.286 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2792 | 704 | 7.364 % |
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Rwork | 0.2333 | - | - |
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all | 0.237 | - | - |
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obs | - | 9560 | 95.849 % |
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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 |
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原子変位パラメータ | Biso mean: 66.175 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.301 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 1.301 Å2 | -0 Å2 |
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3- | - | - | -2.601 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→30.2 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1555 | 0 | 46 | 25 | 1626 |
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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_d0.008 | 0.012 | 1626 | X-RAY DIFFRACTION | r_angle_refined_deg1.765 | 1.676 | 2210 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.787 | 5 | 194 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.646 | 21.383 | 94 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.517 | 15 | 277 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.741 | 15 | 15 | X-RAY DIFFRACTION | r_chiral_restr0.129 | 0.2 | 209 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 1260 | X-RAY DIFFRACTION | r_nbd_refined0.253 | 0.2 | 747 | X-RAY DIFFRACTION | r_nbtor_refined0.319 | 0.2 | 1107 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.136 | 0.2 | 61 | X-RAY DIFFRACTION | r_metal_ion_refined0.119 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.24 | 0.2 | 82 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.174 | 0.2 | 5 | X-RAY DIFFRACTION | r_mcbond_it4.285 | 5.526 | 782 | X-RAY DIFFRACTION | r_mcangle_it6.099 | 8.266 | 974 | X-RAY DIFFRACTION | r_scbond_it5.008 | 5.877 | 843 | X-RAY DIFFRACTION | r_scangle_it6.959 | 8.649 | 1235 | X-RAY DIFFRACTION | r_lrange_it9.047 | 74.304 | 2454 | | | | | | | | | | | | | | | | | | | |
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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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2.3-2.36 | 0.297 | 54 | 0.33 | 576 | X-RAY DIFFRACTION | 87.0166 | 2.36-2.424 | 0.334 | 54 | 0.305 | 609 | X-RAY DIFFRACTION | 94.5792 | 2.424-2.495 | 0.367 | 33 | 0.285 | 617 | X-RAY DIFFRACTION | 96.7262 | 2.495-2.571 | 0.399 | 49 | 0.313 | 596 | X-RAY DIFFRACTION | 96.8468 | 2.571-2.656 | 0.391 | 38 | 0.299 | 580 | X-RAY DIFFRACTION | 96.5625 | 2.656-2.749 | 0.392 | 43 | 0.271 | 557 | X-RAY DIFFRACTION | 95.3895 | 2.749-2.852 | 0.387 | 33 | 0.298 | 554 | X-RAY DIFFRACTION | 94.8304 | 2.852-2.968 | 0.32 | 47 | 0.295 | 491 | X-RAY DIFFRACTION | 95.2212 | 2.968-3.1 | 0.373 | 36 | 0.297 | 494 | X-RAY DIFFRACTION | 94.3061 | 3.1-3.251 | 0.385 | 42 | 0.312 | 466 | X-RAY DIFFRACTION | 95.3096 | 3.251-3.426 | 0.43 | 28 | 0.277 | 470 | X-RAY DIFFRACTION | 94.8571 | 3.426-3.633 | 0.299 | 38 | 0.287 | 436 | X-RAY DIFFRACTION | 98.75 | 3.633-3.883 | 0.252 | 28 | 0.264 | 423 | X-RAY DIFFRACTION | 98.6871 | 3.883-4.193 | 0.225 | 33 | 0.227 | 390 | X-RAY DIFFRACTION | 98.1439 | 4.193-4.592 | 0.234 | 41 | 0.173 | 362 | X-RAY DIFFRACTION | 99.5062 | 4.592-5.13 | 0.307 | 30 | 0.158 | 334 | X-RAY DIFFRACTION | 98.913 | 5.13-5.918 | 0.281 | 24 | 0.208 | 301 | X-RAY DIFFRACTION | 99.3884 | 5.918-7.232 | 0.249 | 24 | 0.219 | 261 | X-RAY DIFFRACTION | 100 | 7.232-10.163 | 0.159 | 16 | 0.155 | 216 | X-RAY DIFFRACTION | 98.7234 | 10.163-30.2 | 0.19 | 13 | 0.176 | 123 | X-RAY DIFFRACTION | 91.2752 |
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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 | 2.5851 | -0.5791 | 1.4431 | 0.1555 | -0.5032 | 2.3444 | 0.0403 | 0.1679 | 0.166 | -0.0088 | -0.0144 | -0.0315 | 0.1721 | 0.0427 | -0.0259 | 0.0907 | 0.0073 | -0.0354 | 0.1251 | -0.0225 | 0.0396 | 18.8784 | 28.1557 | 13.2917 | 2 | 0.7691 | 0.3439 | 0.3929 | 0.3314 | 0.6065 | 1.3923 | 0.1028 | 0.0106 | 0.0044 | 0.0021 | -0.0642 | 0.0056 | 0.0015 | -0.0755 | -0.0386 | 0.1011 | 0.0466 | -0.0153 | 0.0888 | -0.0063 | 0.0229 | 24.6656 | 33.0858 | 39.8311 | 3 | 6.4292 | 1.4114 | -0.3122 | 3.4552 | -4.205 | 5.4774 | 0.3023 | 0.0375 | -0.6646 | -0.3829 | -0.3158 | -0.1342 | 0.649 | 0.4142 | 0.0135 | 0.3002 | 0.0775 | -0.0038 | 0.0454 | -0.0055 | 0.0753 | 49.1263 | 19.5858 | 35.6353 |
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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 | ALLAAA2 - 63 | 2 | X-RAY DIFFRACTION | 2 | ALLAAA64 - 152 | 3 | X-RAY DIFFRACTION | 2 | ALLAAA182 - 208 | 4 | X-RAY DIFFRACTION | 2 | ALLAAA1209 - 1210 | 5 | X-RAY DIFFRACTION | 3 | ALLAAA160 - 181 | | | | | | | | | | |
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