ソフトウェア 名称 バージョン 分類 ADSCQuantumデータ収集 SHELXS位相決定 REFMAC5.5.0102精密化 XDSデータ削減 SCALAデータスケーリング
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.7→48.52 Å / Cor.coef. Fo :Fc : 0.941 / Cor.coef. Fo :Fc free : 0.911 / SU B : 24.366 / SU ML : 0.208 / 交差検証法 : THROUGHOUT / σ(F) : 2 / ESU R Free : 0.232 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.21768 1396 1.7 % RANDOM Rwork 0.1905 - - - obs 0.19103 81664 99.55 % - all - 83170 - -
溶媒の処理 イオンプローブ半径 : 0.8 Å / 減衰半径 : 0.8 Å / VDWプローブ半径 : 1.4 Å / 溶媒モデル : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 42.906 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.41 Å2 0 Å2 0 Å2 2- - -1.41 Å2 0 Å2 3- - - 2.83 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.7→48.52 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 11980 0 201 366 12547
拘束条件 大きな表を表示 (5 x 33) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.011 0.021 12380 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 8208 X-RAY DIFFRACTION r_angle_refined_deg1.172 1.959 16668 X-RAY DIFFRACTION r_angle_other_deg0.861 3 20091 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.854 5 1557 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.849 25.034 580 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.251 15 2061 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.266 15 52 X-RAY DIFFRACTION r_chiral_restr0.068 0.2 1847 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 13847 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 2369 X-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.369 1.5 7683 X-RAY DIFFRACTION r_mcbond_other0.054 1.5 3236 X-RAY DIFFRACTION r_mcangle_it0.763 2 12294 X-RAY DIFFRACTION r_scbond_it1.395 3 4697 X-RAY DIFFRACTION r_scangle_it2.241 4.5 4374 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
LS精密化 シェル 解像度 : 2.7→2.77 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rwork 0.303 5980 - Rfree - 0 - obs - - 98.79 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 9) 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 3.0222 -0.9017 -0.1684 4.3606 0.2124 2.585 -0.084 -0.4077 -0.2329 0.4428 0.0488 0.3147 0.3729 -0.0913 0.0352 0.3441 -0.0291 -0.0355 0.342 0.011 0.2825 11.265 33.264 28.959 2 1.871 -0.7989 0.3195 2.0094 -0.8962 2.3206 0.0484 -0.0902 -0.0285 0.0814 0.0415 -0.0964 -0.0323 0.1415 -0.0899 0.2545 -0.0772 0 0.2326 -0.0291 0.2433 10.074 62.828 8.277 3 3.9333 0.9054 -0.0964 5.3843 0.2198 4.2409 0.2387 -0.3818 0.5565 0.3552 -0.2554 0.4577 -0.9928 0.2181 0.0167 0.6222 -0.1244 0.1887 0.2645 -0.0884 0.4266 -11.308 105.145 25.492 4 1.644 -0.613 0.0377 2.9374 0.7358 2.254 0.0037 -0.0119 0.0541 0.015 0.0208 0.1281 -0.1658 -0.086 -0.0244 0.3051 -0.0537 0.0346 0.1929 -0.0123 0.2284 -8.54 74.065 7.354 5 4.0912 -0.2788 -0.2892 5.7285 1.2957 4.4192 0.1062 0.6789 0.0772 -0.3412 -0.4777 0.5286 -0.3377 -0.4097 0.3714 0.3765 0.0101 0.079 0.4418 -0.0451 0.4301 13.388 103.3 -32.209 6 1.698 0.7204 -0.1584 3.1561 -0.4544 2.7698 0.0446 -0.0131 0.0707 -0.4449 0.098 -0.2225 -0.2843 0.1897 -0.1426 0.3568 -0.0852 0.0788 0.2546 -0.0286 0.2618 10.426 73.457 -11.366 7 2.8986 0.525 0.105 2.9435 -0.1132 3.0634 0.0098 0.2734 -0.2673 -0.2054 -0.0487 -0.1738 0.3377 0.0201 0.0389 0.3388 -0.0075 -0.0274 0.2426 -0.0426 0.2284 -7.759 30.309 -28.988 8 1.4734 1.2107 0.1848 3.2774 1.9977 2.2215 -0.0206 0.0455 -0.0056 -0.2554 0.0509 0.0334 -0.1524 -0.0696 -0.0303 0.2956 -0.0106 -0.0169 0.21 -0.0043 0.2103 -7.874 61.668 -11.247 9 0.0412 -0.0199 -0.0614 0.1644 -0.0277 0.1176 0.0038 -0.0207 0.0206 0.0005 0.0494 -0.0363 -0.0192 0.06 -0.0532 0.4097 -0.0407 -0.0134 0.3682 -0.0191 0.406 2.258 62.61 0.194
精密化 TLSグループ 大きな表を表示 (5 x 20) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A1 - 167 2 X-RAY DIFFRACTION 1 A284 - 391 3 X-RAY DIFFRACTION 1 A998 - 999 4 X-RAY DIFFRACTION 2 A168 - 283 5 X-RAY DIFFRACTION 3 B2 - 167 6 X-RAY DIFFRACTION 3 B284 - 390 7 X-RAY DIFFRACTION 3 B998 - 999 8 X-RAY DIFFRACTION 4 B168 - 283 9 X-RAY DIFFRACTION 5 C1 - 167 10 X-RAY DIFFRACTION 5 C284 - 390 11 X-RAY DIFFRACTION 5 C998 - 999 12 X-RAY DIFFRACTION 6 C168 - 283 13 X-RAY DIFFRACTION 7 D1 - 167 14 X-RAY DIFFRACTION 7 D284 - 391 15 X-RAY DIFFRACTION 7 D998 - 999 16 X-RAY DIFFRACTION 8 D168 - 283 17 X-RAY DIFFRACTION 9 A501 - 520 18 X-RAY DIFFRACTION 9 C508 - 531 19 X-RAY DIFFRACTION 9 B503 - 533 20 X-RAY DIFFRACTION 9 D502 - 529