ソフトウェア | 名称 | バージョン | 分類 |
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HKL-3000 | | データ収集 | PHENIX | 1.9pre_1665精密化 | MOSFLM | | データ削減 | Coot | | モデル構築 | PHENIX | | 位相決定 | |
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精密化 | 解像度: 1.65→32.18 Å / SU ML: 0.169760528517 / 交差検証法: FREE R-VALUE / σ(F): 1.3357 / 位相誤差: 23.3730043209
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2168 | 2247 | 7.61333604391 % |
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Rwork | 0.1831 | 27267 | - |
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obs | 0.1857 | 29514 | 97.5992063492 % |
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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: 35.8440396028 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→32.18 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1745 | 0 | 0 | 283 | 2028 |
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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_d0.0058663301139 | 1793 | X-RAY DIFFRACTION | f_angle_d1.24068955134 | 2416 | X-RAY DIFFRACTION | f_chiral_restr0.0408678096208 | 244 | X-RAY DIFFRACTION | f_plane_restr0.00500413915402 | 313 | X-RAY DIFFRACTION | f_dihedral_angle_d14.4825204422 | 683 | | | | | |
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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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1.6501-1.686 | 0.26435361623 | 117 | 0.231407426599 | 1455 | X-RAY DIFFRACTION | 84.5615922539 | 1.686-1.7252 | 0.247945443677 | 135 | 0.207770088106 | 1646 | X-RAY DIFFRACTION | 95.7012358947 | 1.7252-1.7683 | 0.230054062864 | 156 | 0.200297692876 | 1694 | X-RAY DIFFRACTION | 99.5694294941 | 1.7683-1.8161 | 0.268178459181 | 143 | 0.207062153941 | 1698 | X-RAY DIFFRACTION | 99.6751488901 | 1.8161-1.8696 | 0.242767844298 | 140 | 0.197512089967 | 1722 | X-RAY DIFFRACTION | 99.2537313433 | 1.8696-1.9299 | 0.393166801824 | 130 | 0.331338492704 | 1599 | X-RAY DIFFRACTION | 93.4594594595 | 1.9299-1.9989 | 0.269007354653 | 140 | 0.228486063872 | 1661 | X-RAY DIFFRACTION | 95.8998935037 | 1.9989-2.0789 | 0.260557098535 | 139 | 0.197617035043 | 1723 | X-RAY DIFFRACTION | 99.4127068873 | 2.0789-2.1735 | 0.234001588836 | 129 | 0.185918833265 | 1730 | X-RAY DIFFRACTION | 99.6248660236 | 2.1735-2.288 | 0.317316132183 | 149 | 0.267775195967 | 1664 | X-RAY DIFFRACTION | 96.7449306297 | 2.288-2.4313 | 0.214659980932 | 134 | 0.183295300024 | 1724 | X-RAY DIFFRACTION | 98.3068783069 | 2.4313-2.619 | 0.225744286782 | 150 | 0.179523882031 | 1746 | X-RAY DIFFRACTION | 99.6845425868 | 2.619-2.8824 | 0.223477535618 | 136 | 0.176967265053 | 1751 | X-RAY DIFFRACTION | 99.6830427892 | 2.8824-3.2991 | 0.215217266526 | 149 | 0.166809034436 | 1767 | X-RAY DIFFRACTION | 99.8957247132 | 3.2991-4.1551 | 0.172149745065 | 141 | 0.157281190861 | 1790 | X-RAY DIFFRACTION | 99.9482401656 | 4.1551-32.1867 | 0.172421497777 | 159 | 0.157030600826 | 1897 | X-RAY DIFFRACTION | 99.8058252427 |
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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 | 3.40723582632 | -0.328878298635 | -0.484190467123 | 2.84019951492 | -0.513354124973 | 1.54531924464 | 0.344025800709 | 0.457554319111 | 0.0968542513534 | -0.705165727616 | -0.192208766092 | -0.208613599128 | 0.0170575404278 | 0.109973846983 | -0.0502612370439 | 0.350356520516 | 0.0567276473212 | 0.0565944339887 | 0.186831383216 | 0.0135622942191 | 0.145832933601 | -22.8043220646 | 5.91305163263 | -14.1798579958 | 2 | 2.78564009688 | -0.992244075603 | -0.45447444965 | 3.33882216716 | 0.0105061455154 | 0.961101357655 | 0.134717059846 | 0.0506418640155 | 0.00723861060632 | -0.438095904719 | -0.0717210093097 | -0.153480088971 | 0.0447102241203 | 0.11229803689 | -0.106568727022 | 0.234400202576 | 0.0132974549695 | 0.0440763461347 | 0.200897519571 | 0.0381350785199 | 0.169442722332 | -24.1869326646 | 10.4094358801 | -9.05664118275 | 3 | 3.02772703232 | 0.384218514482 | -0.0428053647454 | 2.73834509316 | -0.356293552933 | 3.29011895817 | 0.0631285342624 | -0.132715357011 | -0.0553945572944 | -0.0904624572691 | -0.103594817266 | -0.43436265486 | 0.0593283837504 | 0.249434622104 | 0.000990126135293 | 0.239265420468 | 0.0590270206998 | 0.0627054775529 | 0.259155522875 | 0.0314820862102 | 0.294969457898 | -11.2136379534 | -4.60868704052 | -4.12224111271 | 4 | 3.20554352662 | -1.10767228688 | -1.46740106034 | 3.58759297291 | 1.04648397116 | 2.82446133769 | 0.0750457329761 | -0.178340518673 | -0.142388409333 | 0.0348421579736 | -0.0633239484095 | 0.296566250666 | 0.185965204376 | 0.120115245881 | 0.0556794942063 | 0.149572345313 | -0.0153660052102 | 0.0198558734348 | 0.172513905475 | 0.0120829352322 | 0.185929415634 | -31.1379728974 | 1.98373278834 | 0.504216427551 | 5 | 3.51092403963 | 0.280061372098 | -1.50185256826 | 2.84412516324 | -0.100753934799 | 2.30030601019 | 0.0976819166864 | 0.45252193532 | -0.189283969932 | -0.643658343345 | -0.0942791332089 | 0.0958593159229 | 0.290387021091 | 0.05618355805 | 0.0539147093512 | 0.273518492764 | 0.062765252083 | -0.00789748484853 | 0.221088216627 | 0.000557236859438 | 0.109325327024 | -25.728389609 | 0.27922399569 | -11.6975920148 | 6 | 3.66762649733 | -0.538427099928 | 0.159655394995 | 0.996429307186 | 0.542184486616 | 3.03493391176 | 0.107628422515 | -0.139758705275 | 0.475961902744 | 0.442149316661 | 0.163401661066 | 0.926348264067 | -0.2604986011 | -0.23873677744 | -0.110406639799 | 0.163060067899 | 0.0232860935238 | 0.0625305528119 | 0.215483668876 | 0.0446016339705 | 0.367459177474 | -39.6946955661 | 16.2212901517 | 0.676466429451 | 7 | 2.16799202209 | -2.08589180272 | -0.478092410096 | 7.28322285831 | -0.131073319575 | 0.757641303532 | -0.120131961281 | -0.122590982485 | -0.360331809021 | 0.749277356378 | 0.0627236612541 | 0.156880988029 | 0.0582163515354 | 0.091428813272 | 0.101936171127 | 0.189350385412 | -0.0184185814492 | 0.0290090445576 | 0.225396490537 | -0.000145430981588 | 0.23018022412 | -22.1243239531 | 1.87915305092 | 5.32522958284 | 8 | 2.38268314823 | -1.15777653988 | -0.262413909019 | 5.07954747334 | 0.944552612915 | 1.35489656701 | -0.0890246229956 | -0.252833942131 | 0.0879648292582 | 0.378382989046 | 0.210824448382 | 0.0866046463207 | -0.0731857264663 | 0.109097615106 | -0.026013413839 | 0.178304347927 | -0.0155505067219 | 0.0502775673578 | 0.204907757401 | -0.00337682259229 | 0.151387016156 | -26.5107916078 | 8.89228552426 | 6.43085539106 | 9 | 3.05420817203 | -1.97497681589 | -1.67810637093 | 5.11405010431 | 1.80240028329 | 2.27071227173 | -0.167440345775 | -0.114959368765 | -0.135665250671 | 0.583934369912 | 0.0429304998844 | 0.228574372176 | 0.230055488791 | 0.0931118252241 | 0.0370718040741 | 0.219689470448 | -0.000484545876181 | 0.00650706415735 | 0.257226734722 | 0.0342301468041 | 0.188777596405 | -27.708245398 | 1.9714812188 | 3.84422963893 | 10 | 1.70684375219 | -1.37293929387 | 0.419856980409 | 2.58114205565 | -0.507229916464 | 0.87490893074 | -0.0167278208131 | -0.0926574558904 | 0.0388256969403 | 0.163980383302 | 0.0835046503038 | -0.171048444544 | -0.0802310852744 | 0.10490725568 | -0.0623070546032 | 0.210494871059 | 0.0176078132751 | 0.0633737922109 | 0.231115398049 | 0.0151857413951 | 0.234658757083 | -16.3399522854 | 0.979547660441 | -0.911435415555 | 11 | 3.78071183061 | -1.22261049209 | 1.27957883956 | 4.82443547224 | -0.744463723817 | 2.89669995643 | 0.235561932567 | 0.300570067813 | 0.384294412368 | -0.195759716359 | -0.253521310044 | -0.429331097603 | 0.0106403166669 | 0.400723293617 | -0.0248544709938 | 0.193735425584 | -0.00577497261043 | 0.0974438182123 | 0.189802812359 | 0.00100315768228 | 0.271853063298 | -19.32249807 | 12.9195420509 | -5.14027835042 |
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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 (resid 2 through 32 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 33 through 65 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 66 through 86 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 87 through 99 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 100 through 123 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 124 through 135 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 136 through 152 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 153 through 167 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 168 through 179 )10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 180 through 200 )11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 201 through 217 ) | | | | | | | | | | |
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