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 XSCALE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 : 1.79→41.88 Å / SU ML : 0.3521 / 交差検証法 : FREE R-VALUE / σ(F) : 1.33 / 位相誤差 : 33.3892 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Rfree 0.244 3778 2.64 % Rwork 0.2063 139500 - obs 0.2073 71639 98.52 %
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原子変位パラメータ Biso mean : 65.32 Å2 精密化ステップ サイクル : LAST / 解像度 : 1.79→41.88 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5881 0 2 304 6187
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0057 6012 X-RAY DIFFRACTION f_angle_d0.6412 8167 X-RAY DIFFRACTION f_chiral_restr0.0468 899 X-RAY DIFFRACTION f_plane_restr0.0085 1064 X-RAY DIFFRACTION f_dihedral_angle_d5.5615 815
LS精密化 シェル 大きな表を表示 (7 x 27) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.79-1.81 0.4465 113 0.4433 4415 X-RAY DIFFRACTION 83.54 1.81-1.84 0.4109 143 0.4407 4606 X-RAY DIFFRACTION 88.07 1.84-1.86 0.4247 115 0.4192 4916 X-RAY DIFFRACTION 94.57 1.86-1.89 0.4043 121 0.4114 5184 X-RAY DIFFRACTION 97.25 1.89-1.92 0.4304 124 0.3845 5151 X-RAY DIFFRACTION 99.02 1.92-1.95 0.4237 152 0.3659 5220 X-RAY DIFFRACTION 99.65 1.95-1.98 0.4051 126 0.3492 5278 X-RAY DIFFRACTION 99.63 1.98-2.01 0.3549 144 0.3244 5193 X-RAY DIFFRACTION 99.78 2.01-2.05 0.394 138 0.3081 5168 X-RAY DIFFRACTION 99.87 2.05-2.09 0.326 138 0.3029 5264 X-RAY DIFFRACTION 99.89 2.09-2.13 0.3338 155 0.2887 5310 X-RAY DIFFRACTION 99.89 2.13-2.18 0.3375 115 0.2879 5251 X-RAY DIFFRACTION 99.87 2.18-2.23 0.3037 152 0.2673 5226 X-RAY DIFFRACTION 99.96 2.23-2.28 0.3534 158 0.2514 5255 X-RAY DIFFRACTION 99.96 2.28-2.35 0.3214 136 0.2381 5192 X-RAY DIFFRACTION 99.87 2.35-2.41 0.224 148 0.2321 5252 X-RAY DIFFRACTION 99.91 2.41-2.49 0.2812 126 0.234 5201 X-RAY DIFFRACTION 99.81 2.49-2.58 0.2623 172 0.2248 5213 X-RAY DIFFRACTION 100 2.58-2.68 0.2511 131 0.2328 5324 X-RAY DIFFRACTION 99.96 2.68-2.81 0.2734 119 0.2381 5214 X-RAY DIFFRACTION 99.91 2.81-2.95 0.3108 158 0.2215 5235 X-RAY DIFFRACTION 99.94 2.96-3.14 0.3117 150 0.2168 5232 X-RAY DIFFRACTION 100 3.14-3.38 0.2947 140 0.2046 5219 X-RAY DIFFRACTION 100 3.38-3.72 0.1949 160 0.1916 5287 X-RAY DIFFRACTION 100 3.72-4.26 0.1907 144 0.1639 5240 X-RAY DIFFRACTION 99.98 4.26-5.37 0.1556 148 0.1419 5232 X-RAY DIFFRACTION 100 5.37-41.88 0.2101 152 0.1649 5222 X-RAY DIFFRACTION 99.85
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 3) 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 2.08884700371 -0.0467850763852 -1.35135974573 1.2407576515 0.248216683469 2.02812927679 -0.031714607263 0.22022927276 -0.204011790988 0.0680152283988 -0.162965365549 0.41147402435 0.150576836067 -0.494950799482 0.182241114844 0.405115405541 -0.0748647840147 0.00909406546968 0.446854410828 -0.112108312732 0.354841204858 -0.541199159355 -54.9238029806 1.27140034803 2 1.76587579717 -0.328133874593 -0.920515504935 1.70157961014 0.405724335751 1.87473499799 0.324520932542 0.160109618391 0.274988577771 -0.0703088138189 -0.243196765349 0.364438161002 -0.316160673111 -0.385281743324 -0.0583119977047 0.450132474517 0.060109999567 0.0799486810325 0.396510885079 -0.0581938962802 0.353723824022 0.459916923597 -36.6454001338 5.57053486998 3 1.03464701875 -0.247862998316 -0.689718800662 2.11696926722 -0.200120228134 3.25230037834 -0.00484825172948 0.0221452711426 0.0860818964649 -0.19967868892 0.0887455471179 -0.326975745903 0.153539473231 2.14597719237 -0.104552236294 0.745940901563 0.00601212600357 0.150391051662 1.43431684472 0.0880190301401 0.611886783398 1.99591201831 2.78331559223 1.8945601614
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 1 1 chain 'A' and (resid 285 through 624 )285 - 624 1 - 340 2 2 chain 'A' and (resid 625 through 931 )625 - 931 341 - 647 3 3 chain 'A' and (resid 932 through 1043 )932 - 1043 648 - 759