ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1_4487精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.88→37.66 Å / SU ML: 0.3212 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 27.8655 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 | 0.2218 | 2011 | 2.32 % |
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Rwork | 0.196 | 84589 | - |
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obs | 0.1966 | 86600 | 96.76 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 49.32 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.88→37.66 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6823 | 378 | 4 | 514 | 7719 |
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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_d0.0036 | 7365 | X-RAY DIFFRACTION | f_angle_d0.6359 | 9979 | X-RAY DIFFRACTION | f_chiral_restr0.0414 | 1112 | X-RAY DIFFRACTION | f_plane_restr0.0062 | 1220 | X-RAY DIFFRACTION | f_dihedral_angle_d14.4306 | 2772 | | | | | |
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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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1.88-1.93 | 0.4617 | 127 | 0.4364 | 5508 | X-RAY DIFFRACTION | 88.67 | 1.93-1.98 | 0.3544 | 145 | 0.3546 | 5986 | X-RAY DIFFRACTION | 96.26 | 1.98-2.04 | 0.3209 | 141 | 0.2839 | 6028 | X-RAY DIFFRACTION | 96.88 | 2.04-2.11 | 0.274 | 137 | 0.2479 | 6055 | X-RAY DIFFRACTION | 97.21 | 2.11-2.18 | 0.2742 | 145 | 0.233 | 6067 | X-RAY DIFFRACTION | 97.09 | 2.18-2.27 | 0.2829 | 145 | 0.2591 | 6065 | X-RAY DIFFRACTION | 97.23 | 2.27-2.37 | 0.2399 | 139 | 0.2106 | 6055 | X-RAY DIFFRACTION | 97.34 | 2.37-2.5 | 0.2296 | 150 | 0.2005 | 6069 | X-RAY DIFFRACTION | 97.46 | 2.5-2.66 | 0.2276 | 139 | 0.1934 | 6083 | X-RAY DIFFRACTION | 97.51 | 2.66-2.86 | 0.2208 | 148 | 0.1981 | 6077 | X-RAY DIFFRACTION | 97.51 | 2.86-3.15 | 0.2539 | 146 | 0.2007 | 6160 | X-RAY DIFFRACTION | 97.77 | 3.15-3.6 | 0.226 | 149 | 0.1788 | 6077 | X-RAY DIFFRACTION | 97.56 | 3.6-4.54 | 0.1742 | 149 | 0.1575 | 6106 | X-RAY DIFFRACTION | 97.51 | 4.54-37.66 | 0.184 | 151 | 0.1728 | 6253 | X-RAY DIFFRACTION | 98.61 |
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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 | 7.28886738729 | 3.40398316638 | 4.64185690658 | 4.72513488019 | 3.74883009988 | 5.08224058031 | -0.391412316883 | 0.137431882631 | 0.17115836994 | -0.138150289807 | 0.274912223438 | -0.0769468062328 | -0.0645072412249 | 0.437304098654 | 0.196490299874 | 0.317919880254 | 0.0165550615633 | 0.0383601256317 | 0.284038845727 | 0.0179631528371 | 0.263698108603 | 19.9831064852 | -17.0329148822 | 29.8752432419 | 2 | 2.55611461013 | 1.62388416732 | 0.133709406522 | 5.31052928806 | 0.206568015156 | 5.03713217155 | -0.0751252353306 | 0.921830914624 | -0.984243333979 | 0.0820548914339 | 0.377715828603 | 0.471688270846 | 1.12211893089 | -0.464672676052 | -0.280088082918 | 0.58178568114 | -0.029981987564 | 0.0800844603094 | 0.424170123325 | -0.0272120040136 | 0.583465753292 | 16.0199262222 | -24.5844202671 | 30.0170667406 | 3 | 5.7066753298 | 3.2263160733 | -1.99461867915 | 3.04285429022 | -0.147732658819 | 4.771509393 | -0.47985823659 | -1.19197049822 | -0.723533977912 | 1.49410477909 | 0.34258141886 | 0.152157799707 | 0.545055000747 | 0.345129792556 | -0.227840308488 | 0.964309477801 | 0.192809485546 | 0.0158957072911 | 0.538374480151 | 0.133187081609 | 0.657409809433 | 27.5445497423 | -24.8865207833 | 36.2324260356 | 4 | 1.70633249306 | -1.30500739502 | -1.88012190902 | 5.10732963326 | -1.23419772845 | 6.24213470175 | -0.569637761315 | -0.0332298220272 | -0.343556001146 | -0.0682329413425 | 0.235510162493 | -0.498889148797 | 1.00835400441 | 0.14296301112 | 0.0206074604032 | 0.310801680945 | 0.0506229436357 | -0.0292822002869 | 0.328900598597 | -0.00514742076405 | 0.329214555592 | 30.7293232782 | -18.2131033392 | 28.2574378795 | 5 | 1.8891326256 | -0.173907621204 | -0.386140805748 | 3.87444010099 | 2.06200093262 | 4.75984057724 | -0.154258449809 | -0.00578886469537 | 0.188304870082 | -0.0667701511427 | -0.0789608518714 | 0.136116111384 | 0.275006871283 | -0.161768105567 | 0.238296007591 | 0.274476695701 | 0.03851168507 | 0.00177170372491 | 0.245545311628 | -0.0130413996821 | 0.293680951871 | 23.3235411437 | -15.1064705151 | 23.8913352986 | 6 | 2.33557851441 | -0.60622681775 | -0.867700114266 | 5.2739646037 | 3.00921988101 | 6.12850903181 | 0.0800420237312 | 0.0640827132187 | 0.23584221955 | -0.584413668003 | 0.0312224294406 | -0.378909437716 | -0.481623693917 | 0.130149440264 | -0.0159509314675 | 0.269263552446 | 0.00582964435092 | -0.0130159413004 | 0.26398858852 | 0.0207201896336 | 0.289331537582 | 29.4424741138 | -13.2640400167 | 17.0546033623 | 7 | 2.29899134748 | -1.27550425724 | 0.892482641297 | 2.95923653916 | -0.0874254860485 | 2.43016369069 | 0.278743923529 | -0.0891013713453 | -0.213092348021 | 0.77573462461 | -0.335018991487 | 0.0372428262616 | 0.460921045107 | 0.269368320588 | 0.0161159378786 | 0.698488687809 | 0.0320432725052 | 0.0440849536394 | 0.309038509883 | -0.0440717926566 | 0.310081806332 | 31.5954435542 | -40.2668025196 | 18.1256537493 | 8 | 2.20828017013 | -1.08764022319 | 1.37499669554 | 6.30253480439 | -1.53795395139 | 2.5767312644 | -0.0559577101243 | -0.0743084656638 | -0.0789629108722 | 0.195448133283 | -0.00446823580175 | 0.236362102501 | 0.650593441593 | -0.28461185469 | 0.090717294075 | 0.414064422071 | 0.00584386340135 | 0.0954911914178 | 0.193290460634 | -0.052500107472 | 0.270877065779 | 24.6093591821 | -32.9965659233 | 17.5379857411 | 9 | 3.55671647609 | -0.0216944759085 | 0.483140257987 | 7.35826037603 | -0.105847356041 | 3.42238372176 | 0.258264863815 | 0.467425465022 | -0.101317895894 | -0.392354288598 | -0.370682335935 | 0.987486338049 | 0.399855618441 | -0.354198631732 | 0.137287246535 | 0.489650499178 | -0.00421003169493 | -0.0340814508797 | 0.396421134471 | -0.0769352485091 | 0.388658263147 | 16.1995959582 | -29.7875123748 | 11.2353452624 | 10 | 4.04642798459 | -1.90307756754 | 2.04423401519 | 4.4665323045 | -1.08860909637 | 4.91891396937 | -0.108000635453 | -1.0236300894 | -0.530679152512 | 1.66836819063 | 0.640062411112 | 1.93909083289 | 0.387698036269 | -0.92930767179 | 0.0450699070946 | 0.882946395841 | -0.0852397168276 | 0.285921914493 | 0.554608102901 | -0.041905542843 | 0.673681228758 | 17.1640564656 | -40.2262091767 | 23.0590661672 | 11 | 3.62422144071 | -0.755168093832 | 0.659797158489 | 6.49967648514 | -1.38247510377 | 4.5434580155 | 0.170225221631 | 0.0849852846158 | -0.654869008116 | 0.0935622989977 | 0.0458368623129 | 0.590731088753 | 1.05697002532 | -0.921341181749 | -0.0594195554573 | 0.742550268053 | -0.095241726957 | 0.0650209426964 | 0.41248313858 | -0.0540011464602 | 0.515727282931 | 21.4651357465 | -45.9464645897 | 14.0809895734 | 12 | 5.66275489842 | -0.345689899344 | 1.28355388113 | 5.87242095685 | 1.4245464208 | 4.70018169189 | 0.399571020018 | 0.355882438421 | -0.32596012426 | 0.360232169488 | 0.188443591946 | -0.754023121729 | 0.357980380375 | 0.93593461746 | -0.603098264861 | 0.546834656012 | 0.0739588282152 | -0.0152003785521 | 0.351873750394 | -0.0446713397393 | 0.344557066449 | 39.1233375965 | -40.6419238338 | 15.3495612983 | 13 | 8.00122287828 | -1.11408542727 | 0.458577646326 | 8.27749212887 | -3.52194654184 | 6.15200384371 | -0.697938767146 | -1.22099383885 | -0.326575835054 | 1.94531301948 | 0.256272066509 | -0.840087558624 | -0.949228667838 | 0.475670140842 | 0.348843517317 | 0.832008273878 | 0.112615514142 | -0.0360122994299 | 0.431660743012 | 0.0190375342836 | 0.409083981034 | 35.7290313824 | -36.6297616489 | 27.0928504689 | 14 | 4.25328524672 | -0.0236598762001 | -0.46284716154 | 3.61245313036 | 1.09850727687 | 7.2761965245 | 0.123500574844 | 0.093424604617 | 0.325767138056 | -0.197272073687 | -0.327724425034 | 0.37053831716 | -0.445306667231 | -0.931338530633 | 0.256002664895 | 0.288727051363 | 0.0542678916994 | -0.0166386291024 | 0.346051773838 | -0.0261971479357 | 0.30236581628 | 10.3152314447 | -5.54594405606 | 14.3339418829 | 15 | 2.7070920688 | 0.0364653201968 | 0.245790284749 | 2.86244206899 | -1.22411486009 | 4.42222610766 | -0.029256561933 | -0.0387637463344 | 0.258052333747 | 0.0486355467699 | -0.000126078046064 | 0.0747704532769 | -0.608995392619 | -0.0635707978829 | 0.0113911855874 | 0.363273649229 | -0.0128695173238 | 0.0261989105708 | 0.261128057319 | -0.0317051375928 | 0.229282373411 | 22.6348120861 | 7.35471020171 | 0.787641153182 | 16 | 3.65068401874 | -0.918886454498 | -2.13627687078 | 3.00566856357 | 0.562152194554 | 6.04823789112 | 0.250668458478 | 0.477368366823 | 0.308660870205 | -0.435298624698 | -0.231841761369 | 0.0145294524924 | -0.588879148075 | -0.115949951473 | 0.00446370903138 | 0.268477317174 | 0.0189510083479 | -0.0347992372207 | 0.317475813899 | 0.0267031273507 | 0.251093506391 | 3.16497097226 | 3.59922895514 | 35.24584466 | 17 | 4.49548910209 | 0.0252074122685 | 1.98825884859 | 4.04175288872 | 1.52163213829 | 4.52867584777 | -0.242306905715 | 0.0249522338725 | 0.468425329279 | -0.5420940135 | -0.208895079801 | 0.475263434555 | -0.838002544516 | -0.44635808408 | 0.23101318931 | 0.370027909525 | 0.0875253819532 | -0.0954055994777 | 0.377541921126 | -0.100580479798 | 0.373009475319 | -18.2734174588 | 7.02724425221 | 39.0007156783 | 18 | 4.00083021641 | 0.524447006822 | -2.25759276614 | 4.19448078266 | 0.463560160481 | 5.12379999741 | -0.311149232592 | -0.0431388996801 | -0.466064265728 | -0.0454660962179 | 0.16400509013 | -0.269531382481 | 0.663938636511 | 0.377823336367 | 0.162091711824 | 0.288883268197 | 0.0423661472109 | 0.0160605569911 | 0.27340863614 | -0.00348348138055 | 0.284996145913 | 11.0046814704 | -16.886003381 | 43.6668089378 | 19 | 3.77955279382 | 0.162489992661 | -0.178460320929 | 2.86648546628 | 0.619451266034 | 5.16159164611 | -0.382082772515 | -0.433394877852 | -0.166820144366 | 0.258502627946 | 0.161416602143 | -0.213488291382 | 0.280505833391 | 0.750814871062 | 0.147410084981 | 0.279891393883 | 0.10165179059 | 0.0597794697802 | 0.416932352584 | 0.054200774102 | 0.267585894135 | 13.3806535081 | -9.01261383487 | 59.4043944458 | 20 | 2.44828651424 | 0.658249971917 | 0.166069516848 | 6.6959058877 | 0.88996061772 | 3.48419064036 | -0.54460315437 | -0.288556049071 | -0.342090474002 | 0.20612835554 | 0.21121345488 | -0.62632734108 | 0.976788778274 | 1.3262328679 | 0.259360003318 | 0.811857490738 | 0.325546066128 | 0.15755179288 | 0.877814804977 | 0.114801807676 | 0.478813657303 | 18.4033721363 | -14.9295113262 | 69.6708181387 | 21 | 1.28468841293 | 0.195722481252 | -2.68577639115 | 3.874620802 | -1.42545361583 | 7.51448931781 | -0.739103751717 | -1.33675757332 | 0.506529212323 | 1.16871354999 | 0.628393006671 | -1.18069956892 | 0.44810511047 | 0.822130646453 | 0.156280989266 | 0.969330401976 | 0.293033072216 | -0.169092034665 | 0.645824001441 | -0.1781597047 | 0.695857262517 | 30.9379778055 | -27.4236087048 | 30.149696342 | 22 | 6.57533626473 | -0.247186822228 | -3.17011526784 | 3.3120276635 | -1.46115249696 | 3.18029630009 | -0.430377848528 | 0.946613879947 | 0.0815549836627 | 0.272222111322 | 0.543101795337 | 1.66304717884 | -0.553390892714 | -2.44869113042 | -0.336833009462 | 0.760296994324 | 0.107147822514 | 0.0248911355647 | 1.01065158963 | 0.0609472906059 | 0.796593860259 | 9.70493252812 | 2.70854595898 | 7.30175782097 | 23 | 8.89687164002 | 1.03200275551 | -5.81181299013 | 8.28726455325 | -0.672807583823 | 9.20052060672 | 0.610719476299 | 1.4944765615 | 2.03992543695 | -0.968909856041 | -0.466965695859 | -0.325956908393 | -1.45138162505 | 0.359800989429 | -0.226030133124 | 0.803207775657 | 0.0884074665397 | -0.0488234698235 | 0.717110179025 | 0.138809877975 | 0.797638773843 | -5.83042108063 | 7.81019319777 | 33.9757551297 | 24 | 2.44802939213 | -0.954224047703 | 1.53427727383 | 2.71812582873 | 0.877034935137 | 3.13564009615 | -0.371965891722 | -0.617308127244 | -1.06121075574 | 0.810445508869 | 0.548741151447 | 0.469023791782 | 1.4387814956 | 0.635478305552 | -0.202971958496 | 1.20000098192 | 0.290865027457 | 0.138924573897 | 0.992217341602 | 0.0678685246632 | 1.06364506207 | 15.0516586322 | -15.9206674148 | 53.5291101602 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 1 through 13 )AA1 - 13 | 1 - 13 | 2 | 2 | chain 'A' and (resid 14 through 28 )AA14 - 28 | 14 - 28 | 3 | 3 | chain 'A' and (resid 29 through 40 )AA29 - 40 | 29 - 40 | 4 | 4 | chain 'A' and (resid 41 through 56 )AA41 - 56 | 41 - 56 | 5 | 5 | chain 'A' and (resid 57 through 77 )AA57 - 77 | 57 - 77 | 6 | 6 | chain 'A' and (resid 78 through 92 )AA78 - 92 | 78 - 92 | 7 | 7 | chain 'A' and (resid 93 through 115 )AA93 - 115 | 93 - 115 | 8 | 8 | chain 'A' and (resid 116 through 138 )AA116 - 138 | 116 - 138 | 9 | 9 | chain 'A' and (resid 139 through 156 )AA139 - 156 | 139 - 156 | 10 | 10 | chain 'A' and (resid 157 through 170 )AA157 - 170 | 157 - 170 | 11 | 11 | chain 'A' and (resid 171 through 183 )AA171 - 183 | 171 - 183 | 12 | 12 | chain ' | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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