ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.19.2_4158精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | 2.8.2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: 5BZD 解像度: 2.08→45.5 Å / SU ML: 0.2876 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 26.1525 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2191 | 1878 | 5.17 % |
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Rwork | 0.1908 | 34426 | - |
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obs | 0.1923 | 36304 | 99.1 % |
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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 |
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原子変位パラメータ | Biso mean: 42.61 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.08→45.5 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3415 | 0 | 150 | 259 | 3824 |
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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_d0.0025 | 3690 | X-RAY DIFFRACTION | f_angle_d0.5781 | 5027 | X-RAY DIFFRACTION | f_chiral_restr0.0449 | 582 | X-RAY DIFFRACTION | f_plane_restr0.0047 | 626 | X-RAY DIFFRACTION | f_dihedral_angle_d18.2059 | 1346 | | | | | |
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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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2.08-2.14 | 0.3397 | 138 | 0.3011 | 2503 | X-RAY DIFFRACTION | 94.46 | 2.14-2.2 | 0.343 | 152 | 0.2936 | 2628 | X-RAY DIFFRACTION | 99.18 | 2.2-2.27 | 0.3315 | 156 | 0.2789 | 2623 | X-RAY DIFFRACTION | 99.11 | 2.27-2.35 | 0.3017 | 144 | 0.2594 | 2643 | X-RAY DIFFRACTION | 99.25 | 2.35-2.44 | 0.2978 | 127 | 0.2513 | 2659 | X-RAY DIFFRACTION | 99.54 | 2.44-2.56 | 0.2737 | 106 | 0.2279 | 2662 | X-RAY DIFFRACTION | 99.46 | 2.56-2.69 | 0.2869 | 139 | 0.2275 | 2668 | X-RAY DIFFRACTION | 99.54 | 2.69-2.86 | 0.2261 | 153 | 0.2161 | 2642 | X-RAY DIFFRACTION | 99.32 | 2.86-3.08 | 0.2672 | 169 | 0.2081 | 2661 | X-RAY DIFFRACTION | 99.89 | 3.08-3.39 | 0.2017 | 141 | 0.1821 | 2673 | X-RAY DIFFRACTION | 99.82 | 3.39-3.88 | 0.1593 | 143 | 0.156 | 2652 | X-RAY DIFFRACTION | 99.75 | 3.88-4.89 | 0.1748 | 135 | 0.1334 | 2716 | X-RAY DIFFRACTION | 99.62 | 4.89-45.5 | 0.1836 | 175 | 0.1759 | 2696 | X-RAY DIFFRACTION | 99.31 |
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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 | 3.16465387167 | -1.47222334899 | 2.40670722772 | 1.9694262156 | -0.63555890846 | 6.28234735216 | 0.33465865034 | -0.198470630546 | -0.556124612027 | 0.121493389433 | 0.234325417578 | 0.262826252512 | 0.804211027908 | -0.464202668962 | -0.50417532573 | 0.335878367183 | -0.117956084456 | -0.0132669522195 | 0.365511196231 | 0.0690403564657 | 0.418999484294 | 6.724 | -1.628 | 29.007 | 2 | 4.57769659196 | -0.987318929496 | 0.887165699998 | 3.91303448133 | 1.12386674622 | 3.19739721832 | 0.105999093337 | -0.376884924042 | -0.0757603601946 | 0.276187904414 | 0.182995764791 | 0.396689421788 | -0.0773447021467 | -0.854980374999 | -0.305731357505 | 0.420123250257 | -0.0235627031648 | 0.0489622077525 | 0.582136721137 | 0.0277160721304 | 0.351544398449 | 4.968 | 7.127 | 34.546 | 3 | 0.0301948635871 | 0.179697348017 | 0.0726601026433 | 0.915451860678 | -0.202832569736 | 3.27163593641 | 0.0592901294991 | -0.113716506081 | -0.0295527813882 | 0.119593863384 | -0.0277257537897 | 0.0155062418334 | 0.0577074120045 | -0.0810578033926 | -0.0456271496994 | 0.304319861395 | 0.0155734250102 | 0.00708767223011 | 0.266484186991 | -0.00266355222645 | 0.321868322953 | 13.088 | 8.416 | 15.478 | 4 | 5.63313843054 | -1.89293573431 | -3.7367871932 | 0.915200812036 | 0.628361202092 | 4.4409261367 | -0.0424157419302 | -0.159130775077 | -0.183012125666 | -0.118493722047 | -0.0762992938687 | 0.093879626392 | 0.17295477103 | 0.15403206109 | 0.169839004905 | 0.341961147393 | 0.0171593468539 | -0.00817120771347 | 0.279999950505 | 0.0120580694767 | 0.319904280725 | 19.952 | 3.558 | -0.437 | 5 | 5.57723453401 | 0.0142344107739 | -3.91675544129 | 1.19552893306 | -0.357687573898 | 6.22427963947 | -0.0559311648362 | -0.0659216821482 | -0.080164836978 | -0.247538360212 | 0.00615010804945 | -0.0918262719825 | -0.0231282802448 | 0.3903557361 | 0.0724705347779 | 0.321083965917 | 0.0367043039877 | 0.000575523859647 | 0.200596780061 | -0.017044464373 | 0.306205800598 | 19.955 | 7.279 | -3.997 | 6 | 3.30699081859 | -1.89783032872 | 0.39913132016 | 2.90788338454 | 0.315185024299 | 3.19805559705 | -0.0165516077844 | 0.0574280800607 | 0.267426238765 | 0.229856218995 | -0.12594191629 | -0.156108568384 | -0.347094523058 | 0.243710049998 | 0.142609360683 | 0.430684395963 | -0.0531373022204 | -0.0163806893776 | 0.420193418383 | 0.04339128777 | 0.322944031386 | 25.198 | 15.301 | 37.625 | 7 | 0.109700229402 | -0.263969863745 | -0.262832845374 | 0.335926803275 | 0.0149458350614 | 4.25507269109 | -0.0239804856339 | 0.0379603910507 | 0.103695066292 | 0.11857388258 | -0.0489879050962 | -0.113213709779 | -0.166184128478 | 0.200903417339 | 0.0529965713644 | 0.400347039966 | -0.0335793924974 | -0.0288011444896 | 0.451676880093 | 0.0188706514473 | 0.372405688227 | 24.744 | 13.387 | 38.761 | 8 | 2.89580824598 | -0.21020874639 | -4.18445491198 | 9.04744859643 | 0.802044854717 | 6.07267246094 | 0.0597844693408 | 1.23039866784 | 0.0032641634419 | -0.966650569048 | 0.0618461374892 | 0.667363261254 | -0.215332885865 | -0.774355514914 | -0.262704673817 | 0.367521801334 | 0.0121282787576 | 0.0129863200573 | 0.417716124328 | 0.00677716086231 | 0.302783311909 | 20.884 | 19.665 | -5.651 | 9 | 2.10878104233 | -0.285284143667 | 0.766420508216 | 3.01092621398 | -1.50083735415 | 3.91478137684 | 0.00697076102443 | 0.0141238907012 | 0.043582903505 | 0.0720656231601 | -0.116217399624 | -0.152233225519 | -0.264948640255 | 0.353727107159 | 0.142359215323 | 0.24930747829 | -0.0509553767273 | 0.0324268924367 | 0.21023759078 | -0.0229774153836 | 0.227901980417 | 24.072 | 20.494 | 5.994 | 10 | 2.00003751017 | 9.48767245804 | -2.81258002818 | 1.99993181315 | -5.40741470546 | 1.9999785297 | -1.79354486321 | 0.415288796215 | -0.236245015701 | 4.65719114756 | 2.35525062272 | -1.98066039033 | -0.734179077666 | -1.56948798815 | -0.469643283363 | 1.01734274638 | -0.149944310559 | 0.0630668827331 | 1.03335732954 | -0.349185301991 | 0.508982523276 | 9.327 | 15.236 | 40.127 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND RESID -1:25 ) | A-1 - 25 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 26:75 )A26 - 75 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 76:128 )A76 - 128 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 129:163 )A129 - 163 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 164:214 )A164 - 214 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN B AND RESID 1:59 )B1 - 59 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN B AND RESID 60:119 )B60 - 119 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN B AND RESID 120:134 )B120 - 134 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN B AND RESID 135:216 )B135 - 216 | 10 | X-RAY DIFFRACTION | 10 | ( CHAIN B AND RESID 306:306 )B306 | | | | | | | | | | | | | | | | | | | |
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