ソフトウェア 名称 バージョン 分類 BUSTER2.11.4精密化 xia2データ削減 XDSデータ削減 xia2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 : PDB ENTRIES 3ZMO AND 3ZMN解像度 : 1.53→22.4 Å / Cor.coef. Fo :Fc : 0.9637 / Cor.coef. Fo :Fc free : 0.9604 / SU R Cruickshank DPI : 0.07 / 交差検証法 : THROUGHOUT / σ(F) : 0 / SU R Blow DPI : 0.072 / SU Rfree Blow DPI : 0.072 / SU Rfree Cruickshank DPI : 0.071 詳細 : RESIDUES 1-45, 198-202 AND 27 A, RESIDUES 1-20 AND 166-173 ARE DISORDERED IN CHAIN B.Rfactor 反射数 %反射 Selection details Rfree 0.1974 3110 5.06 % RANDOM Rwork 0.1717 - - - obs 0.173 61425 98.1 % -
原子変位パラメータ Biso mean : 28.93 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.0078 Å2 0 Å2 -2.7567 Å2 2- - -1.256 Å2 0 Å2 3- - - 2.2638 Å2
Refine analyze Luzzati coordinate error obs : 0.185 Å精密化ステップ サイクル : LAST / 解像度 : 1.53→22.4 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2878 0 2 395 3275
拘束条件 大きな表を表示 (6 x 18) 大きな表を隠す Refine-ID タイプ Dev ideal 数 Restraint function Weight X-RAY DIFFRACTION t_bond_d0.01 3020 HARMONIC2 X-RAY DIFFRACTION t_angle_deg1.07 4130 HARMONIC2 X-RAY DIFFRACTION t_dihedral_angle_d1003 SINUSOIDAL2 X-RAY DIFFRACTION t_incorr_chiral_ctX-RAY DIFFRACTION t_pseud_angleX-RAY DIFFRACTION t_trig_c_planes70 HARMONIC2 X-RAY DIFFRACTION t_gen_planes446 HARMONIC5 X-RAY DIFFRACTION t_it3020 HARMONIC10 X-RAY DIFFRACTION t_nbd0 SEMIHARMONIC5 X-RAY DIFFRACTION t_omega_torsion4.1 X-RAY DIFFRACTION t_other_torsion14.6 X-RAY DIFFRACTION t_improper_torsionX-RAY DIFFRACTION t_chiral_improper_torsion388 SEMIHARMONIC5 X-RAY DIFFRACTION t_sum_occupancies8 HARMONIC1 X-RAY DIFFRACTION t_utility_distance2 HARMONIC1 X-RAY DIFFRACTION t_utility_angleX-RAY DIFFRACTION t_utility_torsionX-RAY DIFFRACTION t_ideal_dist_contact3747 SEMIHARMONIC4
LS精密化 シェル 解像度 : 1.53→1.57 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.2269 182 4.88 % Rwork 0.2096 3544 - all 0.2105 3726 - obs - - 98.1 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 16) 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 0.7823 0.3405 0.3363 1.6417 -1.4734 2.6708 0.0543 -0.1337 0.0831 0.0064 -0.0762 -0.0915 -0.1417 0.1728 0.0219 -0.0194 -0.0348 0.0148 0.0123 -0.0352 -0.0471 41.2895 28.6704 25.3318 2 1.8339 -1.7307 0.419 0.631 0.2177 0.1048 0.0136 0.0054 0.0881 0.0664 -0.0677 0.1993 -0.2853 0.0615 0.0542 0.0157 -0.0167 0.0539 -0.0404 -0.0774 0.0387 35.9147 39.3827 20.5344 3 0.8828 0.59 -0.3276 1.9483 -0.0426 1.0954 -0.0814 0.0381 -0.1572 -0.0424 0.0833 -0.2127 0.0918 0.027 -0.0019 -0.0402 -0.0149 0.0154 -0.0052 -0.0265 -0.0483 33.5529 7.6597 26.5086 4 0.3604 0.3432 -0.3418 0.1513 1.0751 -0.1937 -0.007 -0.0108 0.0147 0.0248 -0.0092 -0.0249 -0.0031 0.0241 0.0162 0.0847 -0.1355 0.0495 0.0251 -0.0532 -0.0841 45.5079 38.6662 30.6779 5 0.9196 -0.6038 -0.2179 0.3267 0.3894 0.7215 0.1004 0.0029 0.0832 0.0052 -0.0367 0.103 -0.2514 -0.1453 -0.0637 0.0136 0.0063 0.0282 0.0292 -0.0176 -0.0513 25.507 28.9908 29.8076 6 0.1994 -0.6429 0.4574 0.8534 -0.4862 0.6795 0.0144 0.0102 0.0406 0.0943 -0.0234 0.1157 -0.1714 0.0424 0.009 0.0446 -0.0581 0.0664 -0.0419 -0.0622 -0.003 38.5103 40.4006 25.7301 7 0.8782 0.2772 -0.5082 3.3479 -0.3677 1.241 0.0653 -0.197 -0.0493 0.1133 -0.0718 -0.0601 -0.135 0.1998 0.0065 -0.0408 -0.0347 0.0011 0.0352 -0.02 -0.0385 38.9399 20.8077 28.7158 8 0.0538 0.1326 -0.1008 0.6155 0.6049 0.0027 0.0033 0.0447 0.0084 -0.0084 -0.0057 -0.0004 0.0107 0.0436 0.0024 0.0361 0.0224 -0.0119 -0.056 -0.0216 0.0316 37.8546 41.4473 14.9596 9 0.2103 0.0675 -0.165 0 0.0849 -0.0978 -0.0026 -0.0072 0.0061 -0.014 -0.0023 -0.0054 0.0101 0.0184 0.0049 -0.1344 -0.0386 -0.0375 -0.0071 -0.0499 0.0877 59.2938 23.0454 4.0219 10 3.1801 1.0498 -2.1384 1.4844 0.3447 0.11 0.0049 -0.1231 -0.0694 -0.0539 -0.0516 -0.0647 0.0086 0.1194 0.0467 -0.0301 0.0051 0.0009 -0.0126 0.0096 -0.014 38.6415 20.7417 2.9013 11 0.7853 -0.3919 -0.3945 0.5496 -0.1441 0.753 0.0478 0.0791 0.036 0.0056 -0.0854 0.0677 -0.0682 -0.1088 0.0376 0.0139 0.0004 -0.018 -0.0136 -0.0062 -0.0228 22.9496 25.8007 3.0041 12 0.683 0.0679 -0.6928 0.0281 -0.2507 0.7153 0.0326 0.1828 0.0556 0.0685 -0.0581 0.0545 -0.0862 -0.0023 0.0255 0.0307 0.0214 0.0207 -0.0064 0.0255 -0.0201 34.2107 33.1668 -5.2411 13 2.8104 0.3615 -1.2337 2.3058 -0.5477 2.8701 0.0547 -0.0509 0.1999 0.1526 0.0513 0.2983 -0.1707 -0.2528 -0.106 -0.014 0.0194 0.0238 -0.0167 -0.002 -0.0052 17.3141 25.4058 13.3137 14 1.4841 -0.8037 -0.2722 1.5325 0.0293 -0.2522 0.0104 -0.0292 0.0205 -0.0005 0.0367 -0.0522 -0.0485 -0.0007 -0.0471 0.0362 -0.0108 -0.0084 -0.042 -0.0174 0.0054 28.9005 38.2088 6.3388 15 1.0943 -0.0002 -0.5291 0.2501 0.0296 0.1908 0.0075 0.0652 0.0789 0.0362 -0.0228 -0.0128 -0.0498 0.0293 0.0153 0.0455 0.0692 0.0044 -0.0233 0.0252 -0.0271 25.6382 41.433 -2.8116 16 0.861 0.4737 -1.1646 1.662 -0.2998 0.294 -0.0078 0.1 -0.0069 -0.1591 0.0088 0.052 0.1797 -0.0796 -0.001 0.0069 -0.0184 -0.0239 -0.0082 0.0157 -0.0215 24.4691 20.8302 1.7461
精密化 TLSグループ 大きな表を表示 (4 x 16) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 { A|46 - A|76 } 2 X-RAY DIFFRACTION 2 { A|77 - A|93 } 3 X-RAY DIFFRACTION 3 { A|94 - A|190 } 4 X-RAY DIFFRACTION 4 { A|191 - A|205 } 5 X-RAY DIFFRACTION 5 { A|206 - A|227 } 6 X-RAY DIFFRACTION 6 { A|228 - A|241 } 7 X-RAY DIFFRACTION 7 { A|242 - A|263 } 8 X-RAY DIFFRACTION 8 { A|264 - A|271 } 9 X-RAY DIFFRACTION 9 { B|21 - B|27 } 10 X-RAY DIFFRACTION 10 { B|28 - B|40 } 11 X-RAY DIFFRACTION 11 { B|41 - B|76 } 12 X-RAY DIFFRACTION 12 { B|77 - B|91 } 13 X-RAY DIFFRACTION 13 { B|92 - B|114 } 14 X-RAY DIFFRACTION 14 { B|115 - B|125 } 15 X-RAY DIFFRACTION 15 { B|126 - B|136 } 16 X-RAY DIFFRACTION 16 { B|137 - B|165 }