ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.18.2_3874精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | 2.7.16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: 2CWS 解像度: 1.9→40.22 Å / SU ML: 0.1473 / 交差検証法: FREE R-VALUE / σ(F): 0 / 位相誤差: 17.3243 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 | 0.1878 | 1830 | 9.96 % |
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Rwork | 0.1507 | 16542 | - |
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obs | 0.1545 | 18372 | 98.33 % |
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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: 21.56 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→40.22 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1731 | 0 | 0 | 237 | 1968 |
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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_d0.0031 | 1769 | X-RAY DIFFRACTION | f_angle_d0.7054 | 2416 | X-RAY DIFFRACTION | f_chiral_restr0.0496 | 287 | X-RAY DIFFRACTION | f_plane_restr0.0033 | 313 | X-RAY DIFFRACTION | f_dihedral_angle_d15.3529 | 619 | | | | | |
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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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1.9-1.95 | 0.2222 | 131 | 0.1778 | 1186 | X-RAY DIFFRACTION | 92.94 | 1.95-2.01 | 0.2494 | 135 | 0.1768 | 1210 | X-RAY DIFFRACTION | 95.73 | 2.01-2.07 | 0.1996 | 130 | 0.1593 | 1231 | X-RAY DIFFRACTION | 97.01 | 2.07-2.15 | 0.1935 | 135 | 0.1537 | 1256 | X-RAY DIFFRACTION | 98.1 | 2.15-2.23 | 0.2101 | 134 | 0.15 | 1251 | X-RAY DIFFRACTION | 98.37 | 2.23-2.34 | 0.1975 | 144 | 0.1469 | 1272 | X-RAY DIFFRACTION | 98.81 | 2.34-2.46 | 0.1868 | 137 | 0.1438 | 1260 | X-RAY DIFFRACTION | 99.01 | 2.46-2.61 | 0.1804 | 144 | 0.1459 | 1277 | X-RAY DIFFRACTION | 99.58 | 2.61-2.81 | 0.1782 | 141 | 0.1541 | 1279 | X-RAY DIFFRACTION | 99.58 | 2.81-3.1 | 0.2031 | 151 | 0.1586 | 1288 | X-RAY DIFFRACTION | 99.65 | 3.1-3.54 | 0.2004 | 145 | 0.1567 | 1308 | X-RAY DIFFRACTION | 99.86 | 3.55-4.46 | 0.1664 | 147 | 0.1292 | 1328 | X-RAY DIFFRACTION | 100 | 4.47-40.22 | 0.1602 | 156 | 0.1521 | 1396 | X-RAY DIFFRACTION | 99.49 |
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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 | 3.88954953242 | -0.105876678388 | -0.0390168743567 | 3.50266791323 | -0.874633538345 | 2.76670915799 | -0.0858558490053 | 0.00796222329549 | 0.0946000113294 | -0.163406069429 | 0.0415181594454 | -0.113327067013 | 0.148768792373 | 0.183657190494 | 0.0271698266846 | 0.102892566086 | 0.0206078654948 | 0.016488684498 | 0.103000672346 | -0.0159909679068 | 0.0794850433156 | 4.12108203037 | 13.2067595612 | 5.04708140962 | 2 | 0.786816412978 | 0.123573772792 | 0.169137962746 | 1.46937095896 | -0.345891630311 | 1.32060105142 | -0.016464975884 | -0.0379536499743 | 0.0300389981509 | 0.0575228330989 | -0.00222816781653 | -0.0673194389212 | 0.0184547852318 | 0.061246226843 | 0.0287243079798 | 0.100706344803 | -0.000261290688542 | 0.00409153079554 | 0.132997453363 | -0.00217613335627 | 0.137808941093 | 3.23053121738 | 19.3269538541 | 17.4171637448 | 3 | 1.81234135076 | 1.53285598835 | -0.0233653372431 | 1.45759823757 | 0.223280928 | 3.70814139586 | 0.13025658393 | -0.449456360586 | 0.0238228201064 | 0.771044496282 | -0.127833874737 | -0.0325401600357 | 0.131845201926 | -0.0737171157477 | 0.00601028983444 | 0.274021378392 | 0.0122213962631 | -0.00651980709646 | 0.190232011349 | -0.0146136918596 | 0.130168139731 | 2.2196583238 | 22.344055174 | 33.5314312006 | 4 | 6.94966446871 | 5.72733034692 | -0.790520100854 | 9.10729999413 | -1.80458871692 | 4.09171378582 | 0.20363039549 | -0.388858775678 | 0.314830015858 | 0.710764004955 | -0.185129429424 | -0.01764302378 | -0.313859253378 | 0.109404898012 | -0.00407554446101 | 0.147238552366 | 0.0586583190177 | -0.0235231090264 | 0.137009767236 | -0.0239029067534 | 0.132450437191 | 4.22026859505 | 29.3244550446 | 28.964483443 | 5 | 1.54726125572 | 1.49842228432 | -0.155940068226 | 2.01903205071 | -0.610183016676 | 1.14219735449 | -0.0517550050064 | -0.0775076914129 | 0.0391384272278 | -0.122441661347 | 0.20698943182 | 0.47410502531 | 0.186307327264 | -0.187642546392 | -0.172058024994 | 0.174451104749 | -0.0179793078642 | 0.0174663382121 | 0.18203350387 | 0.000208141956464 | 0.17343071997 | -7.35482307126 | 18.5698783353 | 21.7077434317 | 6 | 3.23426129223 | 2.27444260047 | -0.952722515666 | 5.05773404521 | -0.75592169308 | 3.3639416496 | 0.185737161098 | -0.242180612251 | 0.334552043516 | 0.331162496833 | -0.241899818322 | 0.566179846273 | -0.313338157543 | -0.257724800432 | -0.00832160022133 | 0.157815347876 | 0.0229930881662 | 0.0224507228014 | 0.169837332449 | -0.0279049258492 | 0.226958838534 | -8.12899515547 | 29.6269231452 | 24.5405296493 | 7 | 0.156899923483 | -0.209493524558 | -0.0556218423144 | 1.11304698134 | 0.428032623304 | 1.47494581502 | 0.0025253918015 | -0.091328984516 | 0.0958673921654 | 0.124133249483 | -0.0015564518242 | -0.26900629983 | -0.154223058115 | 0.0392284938937 | 0.0231844007243 | 0.118429812708 | -0.00769278862093 | -0.00411862291649 | 0.121514225312 | -0.00314976644002 | 0.171767104724 | 4.87044208407 | 28.4833420982 | 17.3181302656 | 8 | 2.03251742641 | 0.815046595265 | -0.316273330547 | 2.21837114677 | -0.176524952784 | 2.63278508456 | -0.0773112285775 | -0.133012245884 | -0.00994510183348 | -0.074096494726 | 0.147948401439 | 0.0992156591244 | -0.0692676656724 | -0.194588194321 | -0.00363845378266 | 0.134775636369 | -0.00907710799366 | 0.00602597776212 | 0.0779789925876 | -0.0307678275113 | 0.106941855398 | 1.42859158556 | 15.6045599923 | 16.8426013461 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 23 through 63 )23 - 63 | 1 - 41 | 2 | 2 | chain 'A' and (resid 64 through 147 )64 - 147 | 42 - 127 | 3 | 3 | chain 'A' and (resid 148 through 161 )148 - 161 | 128 - 141 | 4 | 4 | chain 'A' and (resid 162 through 176 )162 - 176 | 142 - 156 | 5 | 5 | chain 'A' and (resid 177 through 189 )177 - 189 | 157 - 169 | 6 | 6 | chain 'A' and (resid 190 through 208 )190 - 208 | 170 - 188 | 7 | 7 | chain 'A' and (resid 209 through 225 )209 - 225 | 189 - 205 | 8 | 8 | chain 'A' and (resid 226 through 247 )226 - 247 | 206 - 227 | | | | | | | | |
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