ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.7.2_869精密化 | CNS | | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | PHASES | | 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 3QGR 解像度: 1.771→36.393 Å / SU ML: 0.49 / σ(F): 1.34 / 位相誤差: 24.57 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2484 | 7080 | 2.49 % |
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Rwork | 0.2292 | - | - |
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obs | 0.2296 | 74082 | 99.53 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 41.941 Å2 / ksol: 0.36 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.112 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.112 Å2 | 0 Å2 |
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3- | - | - | 0.224 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.771→36.393 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4949 | 0 | 93 | 707 | 5749 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.007 | 5158 | X-RAY DIFFRACTION | f_angle_d1.141 | 7006 | X-RAY DIFFRACTION | f_dihedral_angle_d15.61 | 1882 | X-RAY DIFFRACTION | f_chiral_restr0.075 | 764 | X-RAY DIFFRACTION | f_plane_restr0.004 | 919 | | | | | |
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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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1.7714-1.8157 | 0.2813 | 140 | 0.2993 | 5509 | X-RAY DIFFRACTION | 100 | 1.8157-1.8648 | 0.3404 | 142 | 0.2918 | 5558 | X-RAY DIFFRACTION | 100 | 1.8648-1.9197 | 0.3516 | 141 | 0.2825 | 5510 | X-RAY DIFFRACTION | 100 | 1.9197-1.9816 | 0.3156 | 141 | 0.2629 | 5519 | X-RAY DIFFRACTION | 100 | 1.9816-2.0524 | 0.2746 | 141 | 0.2526 | 5541 | X-RAY DIFFRACTION | 100 | 2.0524-2.1346 | 0.2677 | 142 | 0.2382 | 5518 | X-RAY DIFFRACTION | 100 | 2.1346-2.2317 | 0.2668 | 140 | 0.2555 | 5491 | X-RAY DIFFRACTION | 99 | 2.2317-2.3494 | 0.3003 | 136 | 0.2558 | 5466 | X-RAY DIFFRACTION | 98 | 2.3494-2.4965 | 0.2634 | 142 | 0.2382 | 5541 | X-RAY DIFFRACTION | 100 | 2.4965-2.6892 | 0.2649 | 143 | 0.2418 | 5588 | X-RAY DIFFRACTION | 100 | 2.6892-2.9598 | 0.2354 | 144 | 0.2222 | 5619 | X-RAY DIFFRACTION | 100 | 2.9598-3.3878 | 0.262 | 142 | 0.2258 | 5634 | X-RAY DIFFRACTION | 100 | 3.3878-4.2672 | 0.215 | 145 | 0.1904 | 5650 | X-RAY DIFFRACTION | 99 | 4.2672-36.401 | 0.1978 | 152 | 0.2119 | 5936 | X-RAY DIFFRACTION | 100 |
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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 | 0.0408 | -0.0025 | 0.0974 | 0.3015 | -0.1353 | 0.2961 | 0.0806 | 0.0659 | -0.109 | 0.0274 | 0.1012 | -0.0352 | 0.1849 | 0.2058 | 0.4968 | 0.0959 | 0.1559 | -0.0911 | 0.2005 | -0.1059 | 0.193 | 52.4693 | -28.6684 | -14.7074 | 2 | 0.1315 | 0.0433 | 0.109 | 0.1045 | 0.0968 | 0.1335 | -0.0273 | 0.0532 | -0.0564 | -0.0059 | 0.1041 | -0.0671 | -0.0238 | 0.1151 | 0.0462 | 0.0097 | -0.0105 | -0.0282 | 0.1014 | -0.0576 | 0.076 | 48.3637 | -12.0085 | -13.6381 | 3 | 0.0423 | 0.0066 | 0.0667 | 0.0808 | 0.0269 | 0.1066 | -0.0496 | 0.0155 | 0.0113 | -0.0365 | 0.1234 | -0.0451 | -0.0008 | 0.2207 | 0.0128 | 0.1436 | -0.0557 | 0.0267 | 0.4295 | -0.073 | 0.1693 | 59.7575 | -15.9267 | -27.933 | 4 | 0.0012 | -0.0003 | 0.0009 | 0.0007 | 0.0005 | -0.0006 | -0.0317 | -0.033 | 0.0371 | 0.0441 | 0.0157 | 0.0634 | -0.0561 | -0.054 | -0.0152 | 0.3918 | 0.2441 | -0.1596 | 0.3329 | -0.139 | 0.3456 | 14.7963 | 4.3607 | -12.191 | 5 | 0.1269 | 0.0554 | 0.1056 | 0.0445 | 0.0218 | 0.1631 | -0.0857 | -0.0968 | -0.0107 | -0.0561 | -0.005 | -0.0043 | -0.0766 | -0.114 | -0.1357 | 0.1224 | 0.0332 | -0.0246 | 0.1227 | -0.0106 | 0.1035 | 23.7678 | -10.4301 | -16.8229 | 6 | 0.1219 | -0.0677 | -0.0329 | 0.0729 | -0.0297 | 0.0746 | -0.0969 | -0.0809 | 0.1 | -0.0196 | 0.0242 | 0.0101 | -0.0786 | -0.0104 | -0.066 | 0.2214 | -0.056 | -0.0739 | 0.1718 | -0.0364 | 0.1782 | 36.8909 | 7.7133 | -17.2109 | 7 | 0.1035 | 0.0177 | 0.0562 | 0.0342 | 0.0524 | 0.0842 | -0.0574 | -0.0743 | 0.0448 | -0.0344 | 0.0323 | 0.0383 | -0.0832 | -0.0065 | -0.0039 | 0.1347 | 0.0019 | -0.0335 | 0.1092 | -0.0143 | 0.095 | 33.9772 | -4.9301 | -12.1053 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resseq 1:129)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 130:291)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 292:338)4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resseq 4:58)5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resseq 59:164)6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resseq 165:210)7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resseq 211:315) | | | | | | |
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Xplor file | Refine-ID | Serial no | Param file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMX-RAY DIFFRACTION | 2 | DNA-RNA_REP.PARAM | X-RAY DIFFRACTION | 3 | WATER_REP.PARAMX-RAY DIFFRACTION | 4 | ION.PARAMX-RAY DIFFRACTION | 5 | NAI.PARAMX-RAY DIFFRACTION | 6 | GLV.PARAM | | | | |
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