ソフトウェア 名称 バージョン 分類 PHENIX(1.14_3260: ???)精密化 XDSVERSION Nov 11, 2017データ削減 XSCALEVERSION Jan 26, 2018データスケーリング HKL2MapVersion 0.4.e-beta 位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.2→46.36 Å / SU ML : 0.36 / 交差検証法 : FREE R-VALUE / σ(F) : 1.35 / 位相誤差 : 38.04 詳細: Refinement strategy --xyz --individual B-factors --TLS refinement --Occupancies(occupancies of SE sites) 5 cycles Targets and weighting --Target function ML --optimise x-ray/stereochemistry ... 詳細 : Refinement strategy --xyz --individual B-factors --TLS refinement --Occupancies(occupancies of SE sites) 5 cycles Targets and weighting --Target function ML --optimise x-ray/stereochemistry weight --optimise x-ray/ADP weight other options --Automatically correct N/Q/H errors --Update watersRfactor 反射数 %反射 Rfree 0.2515 802 4.99 % Rwork 0.2323 - - obs 0.2334 16066 99.73 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å精密化ステップ サイクル : LAST / 解像度 : 2.2→46.36 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1811 0 0 42 1853
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.002 1846 X-RAY DIFFRACTION f_angle_d0.46 2489 X-RAY DIFFRACTION f_dihedral_angle_d11.23 1129 X-RAY DIFFRACTION f_chiral_restr0.032 279 X-RAY DIFFRACTION f_plane_restr0.003 312
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 (%)2.2-2.3379 0.4393 129 0.4414 2494 X-RAY DIFFRACTION 99 2.3379-2.5184 0.3901 132 0.3355 2472 X-RAY DIFFRACTION 100 2.5184-2.7718 0.3062 133 0.2835 2532 X-RAY DIFFRACTION 100 2.7718-3.1728 0.2964 132 0.243 2520 X-RAY DIFFRACTION 100 3.1728-3.997 0.2295 134 0.2126 2556 X-RAY DIFFRACTION 100 3.997-46.3703 0.2129 142 0.2042 2690 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 7) 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 0.6945 1.0674 0.062 2.1209 1.0463 1.1179 0.7645 0.9685 0.1126 -0.3386 -0.1829 -0.4477 0.6673 0.9142 -0.0026 0.9712 0.0712 0.2458 1.2106 -0.1022 0.9903 35.555 35.2618 6.1958 2 3.9929 3.0176 -0.7682 3.8365 0.7609 5.6204 0.1732 -1.0252 0.602 0.1395 0.0358 -0.8459 -0.7142 1.3363 0.0744 0.7397 -0.154 0.1447 0.8826 -0.2263 0.8517 33.6877 40.5587 23.133 3 2.0848 1.512 1.5959 1.0967 1.1502 1.2301 -0.8239 -0.4966 -0.4661 0.9354 -0.7559 0.8533 -0.067 -0.7812 -0.7677 1.4539 0.7336 0.6619 1.238 0.154 0.8857 12.2157 46.8324 20.2509 4 2.3422 1.1102 -1.9051 1.4322 0.2251 3.5164 0.3522 -0.6117 -0.3155 0.1263 -0.21 0.2454 0.8798 0.5389 -0.0026 0.7113 -0.0302 0.0202 0.6935 -0.0593 0.6481 23.6556 22.8156 33.4563 5 2.0371 3.444 -0.9824 9.2241 -1.9101 0.4649 -0.2232 0.308 -0.0737 0.4946 0.6294 2.3834 0.0806 0.0086 -0.0211 1.0361 0.2152 0.1693 1.5643 0.2867 0.8178 12.3578 10.6273 59.4458 6 2.5183 0.662 -1.9112 3.6359 -1.5984 2.005 0.0187 -0.3192 -0.071 -0.022 0.3042 0.1027 0.2403 -0.4908 -0 0.5888 -0.0619 0.0801 0.7043 -0.0443 0.6197 21.4524 27.4403 24.0159 7 2.0567 0.5693 0.3862 0.8268 0.6903 1.847 0.4571 0.356 1.2387 -1.0022 -0.3353 -0.7106 -0.6001 0.532 0.0006 0.7569 0.0212 0.2095 0.5446 -0.0247 0.8134 27.6967 40.0331 9.6118
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 901 through 914 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 915 through 983 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 984 through 992 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 993 through 1039 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 1040 through 1086 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 1087 through 1142 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 1143 through 1162 )