ソフトウェア 名称 バージョン 分類 BUSTER2.8.0精密化 MOSFLMデータ削減 SCALAデータスケーリング autoSHARP位相決定
精密化 構造決定の手法 : 多重同系置換・異常分散開始モデル : NONE
解像度 : 2→39.43 Å / Cor.coef. Fo :Fc : 0.9444 / Cor.coef. Fo :Fc free : 0.9307 / 交差検証法 : THROUGHOUT / σ(F) : 0 詳細: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=CL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=19866. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. ... 詳細 : IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=CL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=19866. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER TREATED BY BAD NON-BONDED CONTACTS=4.Rfactor 反射数 %反射 Selection details Rfree 0.2103 1844 1.01 % RANDOM Rwork 0.1741 - - - obs 0.1745 183317 - -
原子変位パラメータ Biso mean : 32.27 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.7943 Å2 0 Å2 4.5647 Å2 2- - -1.2229 Å2 0 Å2 3- - - -0.5715 Å2
Refine analyze Luzzati coordinate error obs : 0.227 Å精密化ステップ サイクル : LAST / 解像度 : 2→39.43 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 18408 0 4 1371 19783
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 18886 HARMONIC2 X-RAY DIFFRACTION t_angle_deg1.04 25593 HARMONIC2 X-RAY DIFFRACTION t_dihedral_angle_d6700 SINUSOIDAL2 X-RAY DIFFRACTION t_incorr_chiral_ctX-RAY DIFFRACTION t_pseud_angleX-RAY DIFFRACTION t_trig_c_planes502 HARMONIC2 X-RAY DIFFRACTION t_gen_planes2754 HARMONIC5 X-RAY DIFFRACTION t_it18886 HARMONIC20 X-RAY DIFFRACTION t_nbd0 SEMIHARMONIC5 X-RAY DIFFRACTION t_omega_torsion3 X-RAY DIFFRACTION t_other_torsion16.06 X-RAY DIFFRACTION t_improper_torsionX-RAY DIFFRACTION t_chiral_improper_torsion2432 SEMIHARMONIC5 X-RAY DIFFRACTION t_sum_occupanciesX-RAY DIFFRACTION t_utility_distanceX-RAY DIFFRACTION t_utility_angleX-RAY DIFFRACTION t_utility_torsionX-RAY DIFFRACTION t_ideal_dist_contact22080 SEMIHARMONIC4
LS精密化 シェル 解像度 : 2→2.05 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.2068 163 1.2 % Rwork 0.1936 13446 - all 0.1938 13609 -
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 20) 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 0.232 -0.4541 -0.9649 1.3497 -1.6715 0.5355 -0.0036 -0.1345 0.0661 0.0176 0.0231 0.0644 -0.0263 -0.0195 -0.0195 -0.1348 -0.0198 -0.0022 0.1759 0.025 -0.0997 8.9383 15.0561 82.5508 2 1.1669 -0.0394 0.648 0.7259 -0.3241 1.0119 -0.1328 -0.0849 0.1788 0.0361 0.0213 -0.0177 -0.1185 -0.0933 0.1115 -0.0756 0.0357 -0.0263 -0.0482 -0.0191 -0.0418 -4.5015 26.7509 39.4406 3 0.209 -0.3068 -0.8345 0.5412 -0.6667 -0.209 -0.0063 0.0011 -0.0028 0.0216 0.0222 0.0028 -0.0302 -0.0175 -0.0159 0.0077 0.1426 0.0945 -0.0427 0.048 0.1465 -4.0897 -12.2953 41.929 4 0.5824 -0.1732 0.1023 0.5639 0.017 0.4993 0.0243 -0.0022 -0.0518 0.0097 -0.0467 0.0539 -0.0078 -0.0179 0.0224 -0.0362 0.0066 0.0081 -0.0366 -0.012 -0.0434 -28.1849 15.0149 26.2768 5 2.6925 -0.4926 -0.3948 3.1409 1.0041 1.8124 0.0474 0.0473 -0.1081 -0.1244 0.0383 -0.2659 -0.082 0.1568 -0.0857 -0.0062 0.0208 -0.0015 0.0188 0.008 -0.0553 -14.0733 18.1967 8.7761 6 0.7125 1.4771 -2.0049 0.9001 0.4773 -0.4907 -0.0016 0.0785 0.0319 -0.0862 -0.0326 -0.0526 -0.0231 0.1447 0.0342 -0.0866 -0.001 0.017 0.1593 0.0973 -0.1201 53.1954 -20.0632 39.5245 7 0.8952 -0.2648 0.6397 1.2911 -0.8655 1.7208 0.1996 0.0538 -0.1706 -0.1928 -0.007 0.2001 0.425 0.0755 -0.1926 -0.0411 0.0395 -0.0861 -0.1089 -0.0058 -0.1033 11.0371 -21.2856 19.6001 8 0.0568 -0.1876 -0.2268 0 1.4834 -0.0567 0.003 0.0263 0.0019 0.0104 0.0354 0.02 -0.0163 -0.0014 -0.0384 0.0464 -0.0431 0.0642 0.0363 -0.1057 -0.0026 19.5204 16.3244 26.5355 9 0.7581 0.2651 0.0901 0.6135 0.0347 1.2132 -0.0413 0.0582 -0.0539 -0.0294 0.0512 -0.0448 0.0173 0.0668 -0.0099 -0.0919 0.0282 0.0005 -0.0536 0.0021 -0.0289 4.332 -3.7059 -2.6249 10 -0.2154 0.382 0.7644 1.4852 1.1703 1.7683 -0.0349 0.063 0.0922 0.1335 -0.0097 0.0558 0.0062 -0.0832 0.0446 -0.0354 0.0331 0.0096 0.0111 0.0021 0.0186 -15.8089 -4.5526 8.4221 11 0.8128 -0.3689 -0.3279 0.0096 -0.5387 -0.0932 -0.0335 -0.0854 0.0482 0.0184 0.056 -0.0149 0.1495 -0.0373 -0.0225 -0.0881 -0.1152 -0.1102 0.0571 0.1389 0.0062 -6.8672 -28.6992 32.2435 12 1.043 -0.1385 0.1936 0.6283 0.0334 1.1595 0.0489 0.0738 -0.078 -0.0785 -0.0077 0.0425 0.0517 0.0385 -0.0412 -0.0296 0.0083 -0.0307 -0.0959 0.0134 -0.0466 32.6978 -28.3757 51.4787 13 0.4853 0.8151 0.3003 0.664 -0.0683 0.0759 -0.0027 -0.016 -0.0452 -0.0068 0.0001 0.0147 -0.0043 0.0025 0.0026 0.0837 0.0134 0.0926 -0.1424 0.0806 0.167 10.029 -0.4794 67.6362 14 0.7595 0.1026 0.3401 0.5257 -0.0355 0.64 0.0241 -0.0463 -0.0331 0.13 -0.0252 -0.0073 -0.0215 -0.0436 0.0012 -0.0155 -0.0111 -0.009 -0.0791 0.0018 -0.047 36.2061 -28.1011 80.1912 15 1.5744 -1.133 -0.7764 4.4036 1.6595 3.1866 0.0543 0.0671 0.1025 -0.1534 0.0342 -0.1478 -0.1968 -0.1028 -0.0885 -0.0408 -0.0391 -0.0378 -0.0502 0.0427 0.025 53.5445 -14.7297 73.5904 16 0.1367 -0.7866 -0.3095 0.3208 -0.1305 0.7324 0.0028 0.0209 0.1142 0.0529 -0.0159 -0.0326 0.0742 0.0102 0.0131 -0.1292 -0.039 -0.0337 0.0835 0.1205 -0.0041 11.1478 34.9519 25.1392 17 1.7513 -0.1125 0.3245 0.4557 -0.2714 1.1848 -0.0633 -0.2459 0.2347 0.0469 -0.0135 -0.0151 -0.1215 -0.0447 0.0768 -0.0751 0.0081 -0.0178 -0.0697 -0.0427 -0.068 24.9257 23.4515 65.1857 18 -0.0134 -0.0482 0.0535 0.6247 0.9639 0.0134 0.0012 -0.0186 -0.0122 -0.0218 0.0005 0.0039 -0.0163 -0.0263 -0.0017 0.1035 -0.0184 -0.0573 -0.1005 -0.1269 0.0941 39.4666 -3.2995 40.015 19 0.5494 0.0569 0.5725 0.5036 0.4043 3.0648 -0.0761 0.0603 0.0067 0.0083 0.0123 -0.0177 -0.2373 0.5558 0.0639 -0.1043 -0.0308 -0.0052 -0.018 0.043 -0.1236 52.1191 15.865 71.0032 20 -0.3837 1.3927 1.4565 1.9353 1.1882 1.6116 0.0104 -0.0051 -0.1176 0.018 -0.0852 0.0338 0.0199 0.0137 0.0748 0.0345 -0.0206 -0.0309 -0.0559 0.0366 -0.0027 41.5719 0.8359 85.0764
精密化 TLSグループ 大きな表を表示 (4 x 20) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (CHAIN A AND RESSEQ 36- 58) 2 X-RAY DIFFRACTION 2 (CHAIN A AND RESSEQ 59-256, 586-629) 3 X-RAY DIFFRACTION 3 (CHAIN A AND RESSEQ 257-268) 4 X-RAY DIFFRACTION 4 (CHAIN A AND RESSEQ 269-394, 425-585) 5 X-RAY DIFFRACTION 5 (CHAIN A AND RESSEQ 395-424) 6 X-RAY DIFFRACTION 6 (CHAIN B AND RESSEQ 36-58) 7 X-RAY DIFFRACTION 7 (CHAIN B AND RESSEQ 59-256, 586-629) 8 X-RAY DIFFRACTION 8 (CHAIN B AND RESSEQ 257-268) 9 X-RAY DIFFRACTION 9 (CHAIN B AND RESSEQ 269-394, 425-585) 10 X-RAY DIFFRACTION 10 (CHAIN B AND RESSEQ 395-424) 11 X-RAY DIFFRACTION 11 (CHAIN C AND RESSEQ 40-58) 12 X-RAY DIFFRACTION 12 (CHAIN C AND RESSEQ 59-256, 586-629) 13 X-RAY DIFFRACTION 13 (CHAIN C AND RESSEQ 257-268) 14 X-RAY DIFFRACTION 14 CHAIN C AND RESSEQ 269-394,425-585) 15 X-RAY DIFFRACTION 15 (CHAIN C AND RESSEQ 395-424) 16 X-RAY DIFFRACTION 16 (CHAIN D AND RESSEQ 40-58) 17 X-RAY DIFFRACTION 17 (CHAIN D AND RESSEQ 59-256,586-629) 18 X-RAY DIFFRACTION 18 (CHAIN D AND RESSEQ 257-268) 19 X-RAY DIFFRACTION 19 (CHAIN D AND RESSEQ 269-394, 425-585) 20 X-RAY DIFFRACTION 20 (CHAIN D AND RESSEQ 395-424)