ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 PHASER位相決定 PHENIX(phenix.refine: 1.4_162)精密化 HKL-2000データ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : PDB ENTRY 3KFE解像度 : 6.003→58.56 Å / SU ML : 0.85 / σ(F) : 1.34 / 位相誤差 : 36.09 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2704 493 4.77 % Rwork 0.2406 - - obs 0.2422 9343 95.07 %
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 / Bsol : 344.992 Å2 / ksol : 0.289 e/Å3 原子変位パラメータ Baniso -1 Baniso -2 Baniso -3 1- -59.3108 Å2 0 Å2 -0 Å2 2- - 124.455 Å2 0 Å2 3- - - -65.1442 Å2
精密化ステップ サイクル : LAST / 解像度 : 6.003→58.56 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 14495 0 124 0 14619
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.035 14724 X-RAY DIFFRACTION f_angle_d1.47 19828 X-RAY DIFFRACTION f_dihedral_angle_d18.985 5712 X-RAY DIFFRACTION f_chiral_restr0.062 2432 X-RAY DIFFRACTION f_plane_restr0.011 2536
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID 数 Refine-ID タイプ Rms dev position (Å)1 1 A3629 X-RAY DIFFRACTION POSITIONAL1 2 B3629 X-RAY DIFFRACTION POSITIONAL4.004 1 3 C3629 X-RAY DIFFRACTION POSITIONAL2.737 1 4 D3629 X-RAY DIFFRACTION POSITIONAL2.238
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 (%)6.0031-6.6065 0.4024 113 0.3529 2074 X-RAY DIFFRACTION 82 6.6065-7.5608 0.3942 118 0.3025 2554 X-RAY DIFFRACTION 100 7.5608-9.5191 0.2593 124 0.2053 2575 X-RAY DIFFRACTION 100 9.5191-58.5655 0.2314 138 0.2279 2632 X-RAY DIFFRACTION 98
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 12) 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 4.4433 -1.7012 -1.1763 0.5288 -2.0084 6.0909 -0.9458 0.1769 1.9349 0.735 1.9802 2.0683 -1.4332 1.114 -0.5884 3.1016 0.5426 -0.1287 2.1721 0.4344 3.5733 -29.9181 -45.6603 -38.4505 2 4.0827 -1.5089 -0.0766 1.4217 2.2854 4.6163 -1.0204 3.1005 -0.1059 0.1721 -0.2097 2.4354 0.2263 -2.1466 -0.017 3.7557 -0.0728 0.0319 4.9033 0.2633 2.6995 -24.4422 -50.2006 -66.4899 3 4.4787 2.1007 -0.4389 8.5083 -1.5674 -0.4994 -0.6079 0.4231 -1.3179 1.3221 0.8262 -0.2496 -0.3721 0.4551 0.176 1.1989 0.1731 -0.2827 0.8664 -0.5459 1.2431 -35.6495 -64.3105 -17.0191 4 2.8061 2.0428 0.5628 3.1692 3.1515 5.8572 -0.792 0.6932 2.7377 1.4996 -0.4701 -0.2448 -2.2398 3.4099 0.2084 2.2762 -0.281 0.6282 1.2749 0.1875 2.346 20.0974 -41.5479 -38.6033 5 0.6853 1.5667 0.9476 3.0606 2.5749 2.6188 -0.963 1.7354 0.3751 -1.773 0.5282 1.2569 -0.9035 1.0287 0.0148 2.3918 0.3363 0.5876 4.1047 0.8919 2.8197 19.4005 -48.8104 -66.3764 6 9.1287 0.3563 0.9659 5.2836 3.5042 3.352 1.0768 0.1066 -1.363 0.9155 -1.1204 0.6566 -0.8096 -0.6118 -0.0816 1.5259 -0.0742 -0.412 0.2412 -0.2371 0.9756 3.4004 -50.7637 -17.0938 7 4.6114 -6.2454 -1.5151 5.6093 1.8871 2.2122 0.2601 -0.5569 -0.838 -1.531 -1.0203 0.7058 -0.8472 0.4732 0.303 1.8296 -0.2706 -0.2772 1.5256 0.4261 2.2351 40.5938 -69.1966 -17.1226 8 1.8563 3.4802 4.6467 8.034 5.1648 4.8796 0.4612 -0.2105 -0.44 1.4999 0.3648 1.081 8.4289 2.7146 0.3337 -2.998 -0.3012 2.2555 0.882 -0.3303 1.8977 58.5659 -75.914 -38.3263 9 -0.1531 0.0645 -0.1597 2.7154 0.9636 0.3176 -2.9411 0.6796 0.7202 0.7521 1.5039 0.1114 -1.8386 -1.6017 0.3863 5.2486 0.3681 0.4484 3.2442 -0.3471 3.7142 59.0247 -85.4505 -66.0196 10 1.4591 -4.3553 -0.2995 4.0194 2.8883 2.7645 0.2067 -1.1685 1.6827 -0.1305 -0.1841 0.6082 -0.185 1.0216 -0.2569 1.0763 -0.0664 0.0727 1.3245 0.564 2.3568 53.5528 -108.3033 -16.8751 11 7.9541 4.2729 2.2664 1.455 0.2776 6.0435 0.3746 -0.6996 1.2719 -1.0345 -0.8907 -2.8447 1.4342 -0.68 0.3356 1.2995 0.025 0.5674 1.9906 0.1181 3.4572 62.49 -125.6248 -38.5754 12 0.1119 1.1353 0.5946 0.6334 0.375 -0.3569 -3.1851 5.221 -0.1223 3.9264 0.9013 -3.9208 -6.2723 0.7456 -4.5147 7.5708 -0.8713 -3.8569 3.6322 0.1124 6.8678 51.169 -120.5431 -65.4504
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain A and (resid 143:210 or resid 359:398)2 X-RAY DIFFRACTION 2 chain A and (resid 211:358)3 X-RAY DIFFRACTION 3 chain A and (resid 1:142 or resid 399:526)4 X-RAY DIFFRACTION 4 chain B and (resid 143:210 or resid 359:398)5 X-RAY DIFFRACTION 5 chain B and (resid 211:358)6 X-RAY DIFFRACTION 6 chain B and (resid 1:142 or resid 399:526)7 X-RAY DIFFRACTION 7 chain C and (resid 1:142 or resid 399:526)8 X-RAY DIFFRACTION 8 chain C and (resid 143:210 or resid 359:398)9 X-RAY DIFFRACTION 9 chain C and (resid 211:358)10 X-RAY DIFFRACTION 10 chain D and (resid 1:142 or resid 399:526)11 X-RAY DIFFRACTION 11 chain D and (resid 143:210 or resid 359:398)12 X-RAY DIFFRACTION 12 chain D and (resid 211:358)