ソフトウェア 名称 バージョン 分類 PHENIX1.20.1_4487精密化 XDSデータ削減 PHASER2.8.3位相決定 Aimless0.7.8データスケーリング
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.6→47.58 Å / SU ML : 0.37 / 交差検証法 : FREE R-VALUE / σ(F) : 1.34 / 位相誤差 : 23.86 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.224 3232 4.88 % Rwork 0.1992 - - obs 0.2004 66288 99.93 %
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精密化ステップ サイクル : LAST / 解像度 : 2.6→47.58 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6039 0 19 107 6165
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.008 6215 X-RAY DIFFRACTION f_angle_d0.952 8427 X-RAY DIFFRACTION f_dihedral_angle_d15.255 2236 X-RAY DIFFRACTION f_chiral_restr0.053 875 X-RAY DIFFRACTION f_plane_restr0.008 1097
LS精密化 シェル 大きな表を表示 (7 x 23) 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 (%)2.6-2.64 0.3548 129 0.3766 2703 X-RAY DIFFRACTION 99 2.64-2.68 0.3989 138 0.3324 2711 X-RAY DIFFRACTION 100 2.68-2.72 0.3561 145 0.3078 2662 X-RAY DIFFRACTION 100 2.72-2.77 0.316 135 0.2792 2694 X-RAY DIFFRACTION 100 2.77-2.82 0.2801 140 0.2563 2712 X-RAY DIFFRACTION 100 2.82-2.87 0.289 138 0.2381 2701 X-RAY DIFFRACTION 100 2.87-2.93 0.2728 142 0.253 2703 X-RAY DIFFRACTION 100 2.93-3 0.2917 110 0.2348 2718 X-RAY DIFFRACTION 100 3-3.07 0.2537 145 0.2407 2712 X-RAY DIFFRACTION 100 3.07-3.14 0.2768 122 0.2482 2744 X-RAY DIFFRACTION 100 3.14-3.23 0.2551 149 0.2645 2693 X-RAY DIFFRACTION 100 3.23-3.32 0.2961 140 0.254 2719 X-RAY DIFFRACTION 100 3.32-3.43 0.2371 135 0.2161 2703 X-RAY DIFFRACTION 100 3.43-3.55 0.2488 138 0.2153 2736 X-RAY DIFFRACTION 100 3.55-3.69 0.2193 144 0.2074 2741 X-RAY DIFFRACTION 100 3.7-3.86 0.2151 153 0.1942 2710 X-RAY DIFFRACTION 100 3.86-4.07 0.2224 125 0.1993 2777 X-RAY DIFFRACTION 100 4.07-4.32 0.1845 152 0.1616 2741 X-RAY DIFFRACTION 100 4.32-4.65 0.1551 151 0.1544 2751 X-RAY DIFFRACTION 100 4.65-5.12 0.209 145 0.1567 2778 X-RAY DIFFRACTION 100 5.12-5.86 0.1994 135 0.1751 2817 X-RAY DIFFRACTION 100 5.86-7.38 0.1959 153 0.1781 2835 X-RAY DIFFRACTION 100 7.38-47.58 0.2069 168 0.1741 2995 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 17) 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 2.5357 0.0864 -0.1428 1.5499 -0.1157 1.9671 0.0813 0.2964 -0.3408 -0.2734 -0.0879 -0.1552 0.3352 0.103 0.0091 0.4852 0.0817 0.0227 0.4438 -0.0639 0.4693 -50.7579 -44.152 -18.8913 2 4.7648 0.4806 -1.4678 2.2228 0.5888 3.0325 -0.0093 0.2142 0.1944 -0.2579 0.0289 0.1673 -0.0776 -0.3672 -0.0163 0.396 0.0293 0.0328 0.3368 0.0003 0.4149 -62.879 -38.532 -12.2285 3 0.9595 0.0622 0.0858 0.8047 -0.6285 1.8761 -0.0459 0.0333 0.1231 0.0324 0.0724 0.1551 -0.272 -0.2116 -0.0111 0.4478 0.0766 0.0495 0.4566 -0.0391 0.5343 -49.4669 -27.4898 -20.1902 4 6.4417 3.5541 -1.4525 4.7056 -0.6152 1.6614 0.2315 -0.6338 0.0217 0.2932 -0.2367 -0.415 -0.0547 0.3347 0.0071 0.4254 0.0918 -0.0212 0.5217 -0.0348 0.4146 -40.5326 -32.6613 0.303 5 6.9842 5.6307 2.9842 7.7605 0.3865 9.1083 0.2923 -0.4781 -0.8093 0.2582 -0.0911 -0.3782 0.8414 0.0037 -0.2466 0.464 0.035 0.0757 0.5304 0.0986 0.466 -49.2178 -46.7393 6.0206 6 0.363 0.8251 -1.2469 2.7403 -1.5161 6.3879 -0.2471 -0.5583 -0.3242 -0.1227 -0.1328 -0.8262 0.432 1.4123 0.3624 0.5034 0.1526 -0.0118 0.6023 0.059 0.6783 -33.6267 -42.7867 -4.9712 7 6.2599 3.8836 -2.053 3.9547 -0.5278 4.0383 0.2273 -0.5242 -1.0036 0.3369 -0.3977 -0.3994 0.6333 0.4787 0.1827 0.5871 0.1208 -0.037 0.4472 0.0733 0.6566 -43.0724 -55.7633 -4.9735 8 3.5956 0.2882 -0.26 2.7301 1.2856 6.3194 -0.0326 0.0165 0.3753 -0.2949 0.038 -0.1995 -0.6673 0.7335 -0.0148 0.4151 -0.0769 -0.0231 0.5877 0.0362 0.4404 -2.7761 -20.4401 -25.763 9 2.8091 -0.4832 -0.8279 1.8091 -1.0945 5.4824 -0.0861 0.0469 0.4136 -0.1662 -0.0344 -0.5459 -0.5628 1.3649 0.0868 0.5314 -0.1726 0.024 0.9626 -0.0424 0.5667 6.4947 -21.1386 -28.8912 10 5.2557 0.1743 -0.2814 3.617 0.9228 3.8036 -0.0581 0.9443 -0.4512 -0.55 -0.1773 -0.5758 -0.0878 1.0789 0.2664 0.621 -0.0877 0.1203 1.335 -0.1087 0.7533 15.8666 -25.7191 -41.9786 11 1.3363 -0.2971 -0.1619 1.4861 -0.3036 2.148 0.1255 -0.2562 -0.2817 -0.1386 -0.2191 -0.4329 -0.1067 0.9765 0.0791 0.4755 0.0686 -0.0276 1.0461 0.0011 0.5984 4.2639 -32.2297 -22.9747 12 4.2916 3.7702 -1.3715 4.3406 1.4341 7.2617 -0.1383 0.1697 0.4463 -0.6382 0.2672 0.1626 -0.3867 0.5525 -0.1232 0.3659 0.0025 0.0024 0.4441 0.0098 0.4633 -12.7264 -30.24 -40.9418 13 2.1978 0.9131 1.3628 2.6264 -1.028 9.3028 0.0175 0.3908 -0.3567 -0.4965 0.171 -0.167 0.9072 1.0408 -0.1489 0.5003 0.0278 0.0496 0.5219 -0.0832 0.5449 -6.9232 -36.6036 -42.1394 14 4.0759 1.4949 -0.8025 3.2837 0.707 3.7215 0.1601 -0.4706 -0.4233 0.1105 -0.2439 -0.5755 0.2855 1.1035 0.0867 0.441 0.1816 -0.0918 0.9118 0.0994 0.5718 1.1939 -37.8168 -15.0724 15 5.039 2.1182 1.4159 3.8618 0.7512 6.9504 0.1104 -1.0081 -0.9879 0.2831 0.1602 -0.6364 0.7338 0.394 -0.2775 0.5043 0.0992 -0.0386 0.8184 0.1126 0.6311 -5.5925 -44.4435 -14.9452 16 0.4899 0.4906 1.0844 1.7921 1.6881 2.7312 -0.0319 0.1562 0.105 0.1027 0.4723 -0.4537 0.2253 1.227 -0.4314 0.5454 0.1171 -0.1002 1.4894 -0.0282 0.8009 11.3458 -30.7612 -8.7875 17 1.4142 0.1037 1.454 3.923 0.347 5.2324 -0.0493 -0.8253 0.0097 0.1229 -0.0095 -0.1842 -0.4621 0.4954 0.0711 0.425 -0.0017 0.0036 0.7963 -0.0577 0.4324 -3.6212 -25.1906 -8.9313
精密化 TLSグループ 大きな表を表示 (4 x 17) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 4 through 109 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 110 through 151 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 152 through 243 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 244 through 315 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 316 through 337 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 338 through 363 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 364 through 385 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 5 through 88 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 89 through 131 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 132 through 151 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 152 through 181 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 182 through 218 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 219 through 243 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 244 through 285 )15 X-RAY DIFFRACTION 15 chain 'B' and (resid 286 through 315 )16 X-RAY DIFFRACTION 16 chain 'B'