ソフトウェア 名称 バージョン 分類 PHENIX5.8.0258精密化 XDSデータ削減 XDSデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 7ALZ解像度 : 2.5→49.35 Å / Cor.coef. Fo :Fc : 0.946 / Cor.coef. Fo :Fc free : 0.92 / SU B : 35.138 / SU ML : 0.346 / 交差検証法 : THROUGHOUT / ESU R Free : 0.364 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLYRfactor 反射数 %反射 Selection details Rfree 0.27735 2000 5.8 % RANDOM Rwork 0.23174 - - - obs 0.23434 32460 99.78 % -
溶媒の処理 イオンプローブ半径 : 0.7 Å / 減衰半径 : 0.7 Å / VDWプローブ半径 : 1 Å / 溶媒モデル : MASK原子変位パラメータ Biso mean : 35.57 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.03 Å2 -0 Å2 -0.29 Å2 2- - 0.89 Å2 0 Å2 3- - - -0.68 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.5→49.35 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 8497 0 0 57 8554
拘束条件 大きな表を表示 (5 x 20) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.006 0.018 8691 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 8118 X-RAY DIFFRACTION r_angle_refined_deg1.154 1.881 11813 X-RAY DIFFRACTION r_angle_other_deg1.043 2.936 18718 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.028 5 1101 X-RAY DIFFRACTION r_dihedral_angle_2_deg29.651 22.595 393 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.14 15 1346 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.914 15 88 X-RAY DIFFRACTION r_chiral_restr0.116 0.2 1317 X-RAY DIFFRACTION r_gen_planes_refined0.003 0.02 9820 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1844 X-RAY DIFFRACTION r_mcbond_it1.587 3.452 4431 X-RAY DIFFRACTION r_mcbond_other1.587 3.452 4430 X-RAY DIFFRACTION r_mcangle_it2.715 5.174 5523 X-RAY DIFFRACTION r_mcangle_other2.715 5.174 5524 X-RAY DIFFRACTION r_scbond_it1.373 3.613 4260 X-RAY DIFFRACTION r_scbond_other1.372 3.612 4260 X-RAY DIFFRACTION r_scangle_other2.338 5.362 6290 X-RAY DIFFRACTION r_long_range_B_refined5.04 41.345 9090 X-RAY DIFFRACTION r_long_range_B_other5.035 41.321 9086
LS精密化 シェル 解像度 : 2.503→2.568 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.367 144 - Rwork 0.307 2331 - obs - - 98.61 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 4) 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 2.7322 0.5071 1.2366 1.3203 0.3513 1.7541 -0.0703 -0.0321 0.2002 -0.0171 -0.0219 0.0235 0.0635 -0.023 0.0922 0.2881 0.019 -0.1528 0.5765 0.0042 0.0938 13.81 28.272 -1.188 2 1.7703 0.0898 -0.139 1.7798 0.4643 3.2125 -0.0167 0.2521 -0.1264 -0.2122 0.1956 -0.0045 0.0797 0.0418 -0.1789 0.2405 -0.0173 -0.1801 0.5164 -0.0216 0.1632 26.055 12.826 -6.449 3 0.6369 -0.3345 -0.0879 0.8381 -0.8357 5.0234 0.041 0.0202 -0.0162 -0.1572 -0.1653 -0.1119 0.0587 0.4615 0.1243 0.4299 0.0279 -0.2128 0.8415 -0.0489 0.1717 53.607 16.658 49.838 4 1.8311 0.5434 1.7143 1.4687 1.4265 6.0565 0.0111 0.1903 0.0158 -0.1378 -0.0912 0.0105 -0.1539 -0.2684 0.0802 0.3882 0.0934 -0.1987 0.7701 -0.0026 0.1894 37.148 26.618 56.201
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 A AND ( RESID 5:281 OR RESID 301:301 ) )A5 - 281 2 X-RAY DIFFRACTION 1 ( CHAIN A AND ( RESID 5:281 OR RESID 301:301 ) )A301 3 X-RAY DIFFRACTION 2 ( CHAIN B AND ( RESID 4:281 OR RESID 301:301 ) )B4 - 281 4 X-RAY DIFFRACTION 2 ( CHAIN B AND ( RESID 4:281 OR RESID 301:301 ) )B301 5 X-RAY DIFFRACTION 3 ( CHAIN C AND ( RESID 5:279 OR RESID 301:301 ) )C5 - 279 6 X-RAY DIFFRACTION 3 ( CHAIN C AND ( RESID 5:279 OR RESID 301:301 ) )C301 7 X-RAY DIFFRACTION 4 ( CHAIN D AND ( RESID 4:281 OR RESID 301:301 ) )D4 - 281 8 X-RAY DIFFRACTION 4 ( CHAIN D AND ( RESID 4:281 OR RESID 301:301 ) )D301