ソフトウェア 名称 バージョン 分類 PHENIX1.20.1_4487精密化 autoPROCデータ削減 Aimlessデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.35→55.4 Å / SU ML : 0.3678 / 交差検証法 : FREE R-VALUE / σ(F) : 2 / 位相誤差 : 29.9726 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Rfree 0.2516 1899 4.85 % Rwork 0.2084 37275 - obs 0.2105 39174 91.47 %
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原子変位パラメータ Biso mean : 53.27 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.35→55.4 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6385 0 45 201 6631
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0081 6608 X-RAY DIFFRACTION f_angle_d1.0634 9002 X-RAY DIFFRACTION f_chiral_restr0.0592 1023 X-RAY DIFFRACTION f_plane_restr0.0095 1153 X-RAY DIFFRACTION f_dihedral_angle_d16.9467 2319
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 (%)2.35-2.41 0.3476 137 0.2909 2705 X-RAY DIFFRACTION 92.97 2.41-2.47 0.2963 150 0.2684 2712 X-RAY DIFFRACTION 93.16 2.47-2.55 0.3178 113 0.2614 2743 X-RAY DIFFRACTION 92.76 2.55-2.63 0.3302 115 0.2536 2682 X-RAY DIFFRACTION 92.13 2.63-2.72 0.3105 157 0.2527 2632 X-RAY DIFFRACTION 91.2 2.72-2.83 0.3197 146 0.2414 2552 X-RAY DIFFRACTION 89.01 2.83-2.96 0.3014 126 0.2337 2547 X-RAY DIFFRACTION 86 2.96-3.12 0.2979 139 0.2336 2731 X-RAY DIFFRACTION 94.13 3.12-3.31 0.3247 124 0.2425 2713 X-RAY DIFFRACTION 93.48 3.31-3.57 0.2447 126 0.2061 2700 X-RAY DIFFRACTION 92.69 3.57-3.93 0.2397 127 0.2013 2647 X-RAY DIFFRACTION 90.51 3.93-4.49 0.2073 133 0.1624 2502 X-RAY DIFFRACTION 86.31 4.5-5.66 0.1833 168 0.1694 2781 X-RAY DIFFRACTION 95.5 5.66-55.4 0.2416 138 0.197 2628 X-RAY DIFFRACTION 90.84
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 11) 大きな表を隠す 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)1 3.05916500516 -0.635908031347 -0.641853391504 5.06287802665 -1.29562509949 6.06755274747 0.00608044129967 -0.511399881524 0.154318622927 0.908185636327 0.419291520615 0.607011773963 -0.667981015062 -0.845715389348 -0.181981282263 0.544800272723 0.100366337828 0.0353524448734 0.580764787679 -0.0456556798498 0.463826631541 -32.335 19.582 5.714 2 2.73228144125 -0.814520145278 -0.154607166027 4.54301260443 -0.374664138242 4.87929224668 0.0279663271277 -0.418671107804 0.237575239016 0.629969189504 0.0788644111034 -0.0136624748576 -0.614240845711 -0.185945743761 -0.114944029671 0.512938743713 0.0584806063163 -0.064037346726 0.43103818195 -0.0553982126891 0.372009483932 -24.924 21.268 5.837 3 3.57591084566 0.0456144362246 -1.46705629361 2.37944582389 -0.0978403433892 2.09781632098 -0.0301140618489 0.000290714013752 0.025414201095 -0.0987252291678 -0.0987794907891 -0.155645529176 0.0856245861388 0.119676728935 0.117703585135 0.263855187611 0.0494843989138 -0.0406498378366 0.252449398538 -0.00639154414248 0.349922752974 -3.809 25.674 -24.441 4 3.05609450001 -1.81313830212 -2.05886647784 5.91612738939 -0.0152311179987 2.32835778082 0.0280622660645 -0.314491047005 0.17114308667 0.455254088366 -0.0314751277777 -0.40391046899 -0.00714378911399 0.361039264576 0.00215026698114 0.439206141532 0.0310505077353 -0.141649426905 0.579000439897 -0.00871242670011 0.339621027843 -12.078 3.979 10.69 5 2.47791770166 0.993282065579 2.14341404065 4.99935332988 3.10972819417 5.21532914049 -0.153423481222 0.110056298408 0.0846174510369 -0.0439776114646 0.0550749339965 0.0590109858046 -0.199790858447 0.201433224417 0.0874432549155 0.168426366886 0.0111932119353 0.0776231637525 0.345593805196 0.04244777218 0.251507642309 -21.258 -1.563 -10.5 6 3.41615009141 -1.84165258631 0.64259288359 4.83920230402 0.276953923931 6.95070132699 -0.00966095427386 0.0666725754205 0.0821321879344 -0.213490993984 0.0118837401819 -0.26266585601 -0.150304158305 -0.159508737596 -0.0139740855201 0.268012498423 -0.00437610621371 0.0203297577414 0.213079952977 0.0194501843526 0.326461149656 -20.808 -8.282 -23.57 7 4.52193271173 -1.56169950538 -0.0788996313847 2.95586415205 0.402415312057 4.42216705233 0.288168137105 0.769279746799 0.201414540282 -1.01016063341 -0.272176122042 0.412023226333 -0.497137472486 -0.575463081502 -0.0674015860701 0.652797950344 0.131327703637 -0.146550727768 0.600104917144 0.00595829843184 0.4387968732 -28.113 21.097 -47 8 6.166961189 -1.58084020573 -0.625943758239 4.04779680264 0.217182581271 5.77871321356 0.197688638602 0.471652586527 0.266952098401 -0.83589758776 -0.0913136111763 0.0441444412713 -0.310873856934 -0.318672562781 -0.0357522828118 0.55049324733 0.00843568774971 -0.092238007293 0.389215729153 -0.0133054484237 0.38955027224 -24.687 20.055 -44.769 9 3.01120968763 -0.257727311033 0.0229759044319 3.72259419243 -1.02791074803 2.23322915695 -0.128581151846 -0.106745705778 -0.0130413065416 0.0768838830972 0.0388077322589 0.10891722468 0.0232329254258 -0.0789639236041 0.0866399123921 0.283708198775 0.049535573449 -0.0307629270649 0.26677397259 -0.0134662079147 0.279316312001 -34.623 -1.536 -16.482 10 3.00980725656 -0.47194537404 1.44979152364 3.12894364906 1.07559207449 4.76357928863 0.0878903336531 0.729046653068 -0.332915569594 -0.542282242495 -0.0678016182496 0.0517061029065 0.312641739345 0.0582718738933 -0.0298340981244 0.59212138902 0.0262337750984 -0.00947942359399 0.550756359762 -0.0909635523536 0.328703583696 -11.316 4.002 -50.022 11 4.93167596794 -2.16127259134 -0.346440409512 5.03199193057 1.09613443587 4.20793382311 -0.0860845259558 -0.486842644423 -0.133115012462 0.192893135811 0.0315556607003 0.079400062836 -0.104045957054 -0.255315194423 0.0456328399716 0.22863500121 0.0105558167857 -0.023201070285 0.310073000545 0.0164512641253 0.287782463062 1.18 12.82 -16.628
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ( CHAIN B AND RESID 1:38 )B1 - 38 2 X-RAY DIFFRACTION 2 ( CHAIN B AND RESID 39:124 )B39 - 124 3 X-RAY DIFFRACTION 3 ( CHAIN B AND RESID 125:228 )B125 - 228 4 X-RAY DIFFRACTION 4 ( CHAIN C AND RESID 1:107 )C1 - 107 5 X-RAY DIFFRACTION 5 ( CHAIN C AND RESID 108:148 )C108 - 148 6 X-RAY DIFFRACTION 6 ( CHAIN C AND RESID 149:232 )C149 - 232 7 X-RAY DIFFRACTION 7 ( CHAIN A AND RESID 2:84 )A2 - 84 8 X-RAY DIFFRACTION 8 ( CHAIN A AND RESID 85:124 )A85 - 124 9 X-RAY DIFFRACTION 9 ( CHAIN A AND RESID 125:229 )A125 - 229 10 X-RAY DIFFRACTION 10 ( CHAIN G AND RESID 2:133 )G2 - 133 11 X-RAY DIFFRACTION 11 ( CHAIN G AND RESID 134:231 )G134 - 231