ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 SOLVE位相決定 PHENIX(phenix.refine: 1.7.3_928)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 : 多波長異常分散 / 解像度 : 2.701→27.835 Å / SU ML : 0.36 / σ(F) : 0.15 / 位相誤差 : 22.72 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Selection details Rfree 0.2511 1886 8.67 % random Rwork 0.2107 - - - obs 0.224 21751 94.34 % - all - 23056 - -
溶媒の処理 減衰半径 : 0.98 Å / VDWプローブ半径 : 1.2 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL / Bsol : 50.819 Å2 / ksol : 0.372 e/Å3 原子変位パラメータ Baniso -1 Baniso -2 Baniso -3 1- 0.7844 Å2 0 Å2 -0 Å2 2- - 0.7844 Å2 0 Å2 3- - - -1.5688 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.701→27.835 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2604 0 2 36 2642
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.01 2674 X-RAY DIFFRACTION f_angle_d1.418 3636 X-RAY DIFFRACTION f_dihedral_angle_d16.726 964 X-RAY DIFFRACTION f_chiral_restr0.099 402 X-RAY DIFFRACTION f_plane_restr0.007 450
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 13
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork % reflection obs (%)2.7012-2.7742 0.3601 121 0.316 1295 82 2.7742-2.8558 0.3275 124 0.3086 1360 86 2.8558-2.9478 0.3335 144 0.2662 1538 96 2.9478-3.0531 0.2796 144 0.253 1550 98 3.0531-3.1752 0.3019 146 0.2412 1527 96 3.1752-3.3194 0.2496 147 0.2319 1504 94 3.3194-3.4941 0.2481 141 0.2129 1467 93 3.4941-3.7126 0.2629 144 0.2097 1544 95 3.7126-3.9985 0.2046 152 0.1779 1545 96 3.9985-4.3994 0.1939 150 0.1653 1569 97 4.3994-5.0328 0.1743 152 0.1482 1615 98 5.0328-6.3285 0.2117 157 0.2088 1643 99 6.3285-27.8367 0.2499 164 0.2386 1708 96
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 10) 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 8.2972 -3.8139 0.48 6.2177 2.0702 6.4229 0.0233 -0.044 1.1589 -0.6132 0.5121 -0.8412 -1.1239 0.6925 -0.5242 0.7524 -0.1329 0.0855 0.4343 -0.1379 0.474 66.7484 60.9172 113.8053 2 3.9434 -3.757 -3.4038 3.7953 3.6062 5.1365 0.0363 -0.0538 -0.0463 -0.1116 0.2254 -0.0919 0.1123 0.7918 -0.2575 0.5072 0.0344 -0.0155 0.5105 -0.0568 0.3556 69.1762 45.0089 108.3175 3 1.6746 -0.9461 -0.933 0.5984 0.4693 0.5323 0.0703 -1.7062 -0.4172 0.5579 -0.4314 -1.301 0.492 -0.1487 0.2537 1.2157 0.0436 -0.0332 1.0304 0.2543 1.0402 61.5544 38.783 119.4785 4 4.194 -0.0897 1.9045 7.753 5.6716 8.9192 -0.0218 -0.5156 0.1159 0.4765 0.3177 0.0563 -0.2252 -0.3791 -0.2864 0.4129 0.1028 -0.0039 0.4704 0.0633 0.3169 61.712 52.9009 118.7661 5 3.9089 -2.9068 1.0748 3.139 0.7934 4.743 -0.2503 -1.2176 0.3759 1.0922 0.0686 0.9275 0.479 -0.102 0.4226 0.4814 0.1813 0.0876 0.5446 -0.0181 0.4521 37.0395 42.6006 121.6993 6 5.3534 -0.0882 -1.0783 6.776 1.2974 3.9116 -0.0906 0.4659 -0.6392 -0.0844 -0.468 0.9981 0.6096 -0.4534 0.4401 0.3316 0.1023 0.0753 0.3602 -0.1284 0.6085 36.894 35.6351 108.5384 7 1.4547 -2.4525 -1.4367 5.2381 4.8107 6.8756 0.3619 0.3039 -0.2359 -0.5298 0.0375 -0.0207 -0.2994 0.1642 -0.4802 0.4638 0.1397 0.0217 0.49 -0.0695 0.6371 45.1951 34.9189 95.7244 8 0.2013 -0.0921 -0.4345 0.1034 0.477 2.3304 0.3321 1.6806 0.4826 -1.3565 -1.2013 -0.3515 0.4556 -0.8308 1.4387 1.0206 0.1968 -0.0465 0.9618 -0.2179 1.1202 44.971 49.9174 98.7665 9 7.042 -3.3638 -2.4204 2.7192 3.5583 6.4189 -0.1481 0.0353 0.3437 0.4988 0.264 -0.5541 0.1081 0.4563 -0.238 0.3867 -0.007 0.028 0.4949 -0.0451 0.4342 47.2124 42.6096 107.7213 10 8.1702 -3.6846 -2.79 6.8407 1.4153 8.6991 -0.5371 -0.1254 0.4338 0.0382 -0.1308 0.3783 -0.8919 0.2805 0.3253 0.3 0.0763 0.04 0.3003 -0.0496 0.5168 33.3636 49.8118 113.2625
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 CHAIN A AND (RESSEQ -1:31) 2 X-RAY DIFFRACTION 2 CHAIN A AND (RESSEQ 32:106)3 X-RAY DIFFRACTION 3 CHAIN A AND (RESSEQ 107:118)4 X-RAY DIFFRACTION 4 CHAIN A AND (RESSEQ 119:165)5 X-RAY DIFFRACTION 5 CHAIN B AND (RESSEQ -1:17) 6 X-RAY DIFFRACTION 6 CHAIN B AND (RESSEQ 18:74)7 X-RAY DIFFRACTION 7 CHAIN B AND (RESSEQ 75:105)8 X-RAY DIFFRACTION 8 CHAIN B AND (RESSEQ 106:118)9 X-RAY DIFFRACTION 9 CHAIN B AND (RESSEQ 119:137)10 X-RAY DIFFRACTION 10 CHAIN B AND (RESSEQ 138:165)