ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | CNS | | 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: PDB entry 3ICD 解像度: 2.15→40 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.916 / SU B: 4.824 / SU ML: 0.128 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / ESU R: 0.243 / ESU R Free: 0.192 / 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 | 0.24936 | 2909 | 5.1 % | RANDOM |
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Rwork | 0.2234 | - | - | - |
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all | 0.22579 | 57512 | - | - |
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obs | 0.22471 | 54556 | 99.99 % | - |
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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: 1.4 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: 20.573 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.35 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.35 Å2 | 0 Å2 |
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3- | - | - | 0.69 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.15→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6607 | 0 | 32 | 201 | 6840 |
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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_d0.012 | 0.021 | 6732 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.336 | 1.968 | 9152 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.839 | 5 | 849 | 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_restr0.093 | 0.2 | 1015 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 5132 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.211 | 0.2 | 3245 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.135 | 0.2 | 309 | 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_refined0.229 | 0.2 | 59 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.24 | 0.2 | 8 | 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_it0.423 | 1.5 | 4223 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.717 | 2 | 6788 | X-RAY DIFFRACTION | r_scbond_it1.527 | 3 | 2509 | X-RAY DIFFRACTION | r_scangle_it2.198 | 4.5 | 2364 | 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 | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION 数 | タイプ | Rms dev position (Å) | Weight position |
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704 | tight positional0.06 | 0.05 | 732 | medium positional0.45 | 0.5 | 1653 | loose positional0.75 | 5 | 704 | tight thermal0.14 | 0.5 | 732 | medium thermal0.91 | 2 | 1653 | loose thermal1.88 | 10 | | | | | | |
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LS精密化 シェル | 解像度: 2.15→2.206 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.244 | 226 |
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Rwork | 0.23 | 3937 |
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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 | 1.9365 | -0.0277 | -0.1355 | 1.1992 | -0.0325 | 1.3798 | 0.0683 | -0.1514 | 0.0425 | 0.1589 | 0.0149 | -0.1283 | -0.114 | 0.1388 | -0.0832 | 0.0997 | -0.0305 | 0.0177 | 0.0361 | -0.02 | 0.039 | -38.3111 | 205.4165 | -281.094 | 2 | 1.2514 | -0.5423 | -0.1041 | 1.1509 | -0.2854 | 1.2992 | -0.0465 | 0.0388 | -0.1638 | -0.0406 | -0.0557 | 0.0292 | 0.1917 | -0.0197 | 0.1022 | 0.0779 | -0.0253 | 0.0438 | 0.0085 | -0.0104 | 0.0703 | -39.6153 | 182.2661 | -298.3626 | 3 | 1.0593 | -0.2688 | -0.1134 | 0.9593 | -0.5443 | 1.7649 | 0.0574 | 0.1113 | 0.0406 | -0.0182 | 0.0063 | 0.1015 | -0.1216 | -0.1748 | -0.0637 | 0.0651 | 0.0121 | 0.0381 | 0.0387 | -0.0047 | 0.0446 | -50.0474 | 207.7749 | -295.4881 | 4 | 4.27 | -0.8349 | 0.4507 | 2.4071 | -0.4857 | 2.3806 | 0.1667 | 0.7754 | -0.8857 | -0.6785 | -0.1625 | -0.1746 | 0.6123 | 0.1969 | -0.0042 | 0.5933 | 0.1066 | 0.046 | 0.2713 | -0.2078 | 0.3439 | -30.8735 | 168.5394 | -332.1672 | 5 | 0.5917 | -0.2361 | -0.2632 | 1.2661 | -0.7407 | 1.1629 | -0.0327 | 0.0418 | -0.0038 | -0.1168 | -0.1333 | -0.2038 | 0.0439 | 0.1361 | 0.166 | 0.1044 | 0.0103 | 0.0478 | 0.0765 | 0.018 | 0.1063 | -26.8661 | 190.1607 | -313.3837 | 6 | 5.7894 | -0.4278 | 1.7867 | 1.6489 | -0.6136 | 2.5832 | 0.2663 | 0.5721 | -0.2877 | -0.5606 | -0.1527 | 0.215 | 0.3796 | -0.1521 | -0.1136 | 0.4131 | -0.0032 | -0.0918 | 0.2361 | -0.0618 | 0.1258 | -44.9765 | 180.8572 | -332.1744 | 7 | 0.3824 | -0.1068 | -0.33 | 0.3751 | -0.0488 | 0.6384 | 0.0423 | 0.0293 | -0.039 | 0.036 | -0.0047 | 0.0117 | 0.0035 | -0.0269 | -0.0376 | 0.1568 | -0.0104 | 0.03 | 0.1359 | -0.0055 | 0.14 | -43.2635 | 200.2189 | -291.6468 | 8 | 0.1377 | -0.1192 | 0.2082 | 0.7624 | -0.5309 | 0.8737 | -0.0432 | 0.0154 | -0.07 | -0.2147 | 0.0116 | -0.0251 | 0.1023 | -0.0191 | 0.0316 | 0.2322 | 0.0286 | 0.0322 | 0.1821 | 0.014 | 0.2086 | -31.1421 | 186.3399 | -316.2335 | 9 | 3.3268 | 9.76 | -11.0962 | -39.7725 | -9.1177 | 1.3446 | 0.0302 | -0.1915 | -1.3493 | 0.2617 | -0.181 | -1.6324 | 1.4362 | -0.4415 | 0.1507 | 0.1629 | 0 | 0.0012 | 0.166 | -0.0009 | 0.167 | -61.3733 | 197.9951 | -278.9314 |
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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 | AA6 - 131 | 6 - 131 | 2 | X-RAY DIFFRACTION | 2 | AA132 - 321 | 132 - 321 | 3 | X-RAY DIFFRACTION | 3 | AA322 - 432 | 322 - 432 | 4 | X-RAY DIFFRACTION | 4 | BB7 - 131 | 7 - 131 | 5 | X-RAY DIFFRACTION | 5 | BB132 - 321 | 132 - 321 | 6 | X-RAY DIFFRACTION | 6 | BB322 - 430 | 322 - 430 | 7 | X-RAY DIFFRACTION | 7 | AD1002 - 1132 | | 8 | X-RAY DIFFRACTION | 8 | BE439 - 502 | | 9 | X-RAY DIFFRACTION | 9 | AC1001 | | | | | | | | | | | | | | | | | | | |
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