ソフトウェア 名称 分類 XDSデータスケーリング PHASER位相決定 PHENIX精密化
精密化 構造決定の手法 : 分子置換開始モデル : Unpublished high resolution model
解像度 : 2.73→19.726 Å / FOM work R set : 0.8086 / SU ML : 0.39 / 交差検証法 : FREE R-VALUE / σ(F) : 1.37 / 位相誤差 : 26.08 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Selection details Rfree 0.2493 864 5 % Random selection Rwork 0.2076 16401 - - obs 0.2096 17265 98.71 % -
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 max : 147.67 Å2 / Biso mean : 44.8 Å2 / Biso min : 9.06 Å2 精密化ステップ サイクル : final / 解像度 : 2.73→19.726 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4007 0 58 81 4146 Biso mean - - 23.82 35.8 - 残基数 - - - - 508
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.003 4142 X-RAY DIFFRACTION f_angle_d0.827 5618 X-RAY DIFFRACTION f_chiral_restr0.032 647 X-RAY DIFFRACTION f_plane_restr0.003 710 X-RAY DIFFRACTION f_dihedral_angle_d14.784 1518
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 (%)2.7295-2.9 0.3546 137 0.2922 2598 X-RAY DIFFRACTION 94 2.9-3.1231 0.2846 144 0.2651 2729 X-RAY DIFFRACTION 100 3.1231-3.4359 0.2743 145 0.2369 2759 X-RAY DIFFRACTION 100 3.4359-3.9297 0.2638 145 0.1989 2748 X-RAY DIFFRACTION 100 3.9297-4.9381 0.2041 145 0.1707 2763 X-RAY DIFFRACTION 100 4.9381-20 0.2296 148 0.1894 2804 X-RAY DIFFRACTION 99
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 5.7262 0.1958 -1.8592 7.5589 0.2987 6.4015 -0.2048 0.7814 0.0314 -0.2368 -0.0824 0.8101 0.041 -0.1931 0.1074 0.4271 -0.0836 -0.0322 0.2414 -0.0599 0.3256 26.9463 -15.3946 -53.4467 2 6.1807 0.643 -1.2944 4.8559 -0.0315 3.8617 0.03 0.0343 -0.515 -0.2604 0.104 0.2258 0.9075 0.0051 -0.1498 0.5843 -0.1042 -0.0283 0.2783 -0.0215 0.3195 26.3181 -22.5502 -52.2877 3 6.036 0.4587 5.4241 4.2555 1.1703 6.0457 -0.5133 0.8304 -0.0456 -0.7871 -0.4472 -0.3481 -0.5571 1.3545 0.4383 0.6323 -0.0058 0.1051 0.4639 0.0243 0.4817 42.8384 -10.459 -46.729 4 5.0164 -0.9182 1.6431 3.4241 -1.1602 7.7463 0.0679 0.215 0.1834 -0.0019 -0.1015 -0.1396 -0.1704 0.8148 0.0834 0.3272 -0.0334 0.0492 0.3076 -0.0123 0.2739 31.9912 -12.5416 -68.9549 5 1.9604 -1.2144 -0.1365 3.2139 -0.8394 3.7207 0.0825 0.062 0.3055 -0.1746 -0.1744 0.0098 -0.5985 -0.5074 0.0826 0.3606 0.0885 -0.0621 0.3531 0.0238 0.3744 24.6465 -2.8142 -44.9637 6 8.0651 3.8473 -1.2558 5.6398 -0.202 5.2731 0.2789 0.4528 -0.9518 -0.2238 0.1373 -0.2219 1.0572 -0.7769 -0.1854 0.6169 -0.0909 -0.165 0.4511 -0.0323 0.5033 18.6782 -19.7281 -41.3619 7 6.1107 1.0077 0.3454 7.9609 -2.241 6.3628 -0.103 -0.1863 -0.4842 0.3327 0.3919 0.1875 0.5479 -1.2893 -0.1354 0.3415 -0.1069 0.0313 0.4617 -0.0313 0.5087 14.3354 -16.6159 -42.4266 8 3.4124 0.3808 -2.8042 4.5164 -1.8473 8.6087 0.3529 0.1752 -0.3692 0.1917 0.1598 0.0458 -0.6645 -0.794 -0.3979 0.3933 -0.0106 -0.1502 0.4207 0.01 0.2791 26.7263 -4.0811 -66.4514 9 2.2847 0.2168 1.2769 1.1175 -0.1422 3.2369 -0.0308 -0.0135 0.0368 0.0964 -0.0099 -0.007 0.0867 0.1339 0.036 0.2371 0.0092 0.004 0.2544 0.0252 0.3061 43.1711 -10.3739 -20.0368 10 5.4459 -3.6202 -0.1313 4.4968 -0.0205 3.6877 0.116 -0.443 -0.3327 0.3018 -0.026 0.1193 0.2192 -0.2452 -0.1196 0.3209 -0.0824 0.0089 0.2661 0.0671 0.4049 28.8337 -20.1989 -16.1582 11 5.1643 1.8845 2.4248 3.0797 0.3065 1.9759 0.3347 -0.5414 -0.7904 0.3683 -0.1596 -0.4617 0.2791 0.375 -0.1323 0.5074 0.1201 0.0042 0.468 0.0294 0.393 50.0441 -14.6119 -11.6235
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 21 through 35 )B0 2 X-RAY DIFFRACTION 2 chain 'B' and (resid 36 through 87 )B0 3 X-RAY DIFFRACTION 3 chain 'B' and (resid 88 through 101 )B0 4 X-RAY DIFFRACTION 4 chain 'B' and (resid 102 through 134 )B0 5 X-RAY DIFFRACTION 5 chain 'B' and (resid 135 through 219 )B0 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 220 through 239 )B0 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 240 through 269 )B0 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 270 through 290 )B0 9 X-RAY DIFFRACTION 9 chain 'A' and (resid 21 through 206 )A0 10 X-RAY DIFFRACTION 10 chain 'A' and (resid 207 through 257 )A0 11 X-RAY DIFFRACTION 11 chain 'A' and (resid 258 through 290 )A0