ソフトウェア 名称 バージョン 分類 HKL-3000位相決定 SHELXD位相決定 SHELXEモデル構築 MLPHARE位相決定 直接法モデル構築 RESOLVEモデル構築 Cootモデル構築 ARP/wARPモデル構築 REFMAC5.5.0102精密化 HKL-2000データ削減 SCALEPACKデータスケーリング 直接法位相決定 RESOLVE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→50 Å / Cor.coef. Fo :Fc : 0.933 / Cor.coef. Fo :Fc free : 0.91 / SU B : 19.483 / SU ML : 0.22 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.344 / ESU R Free : 0.238 / 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 0.26139 2569 5.1 % RANDOM Rwork 0.22075 - - - all 0.22291 50511 - - obs 0.22291 50511 99.85 % -
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 : MASK原子変位パラメータ Biso mean : 6.443 Å2 Baniso -1 Baniso -2 Baniso -3 1- -2.9 Å2 0 Å2 -0.15 Å2 2- - 1.47 Å2 0 Å2 3- - - 1.4 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.2→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 7567 0 0 344 7911
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_d0.017 0.021 7704 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.622 1.963 10368 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.874 5 899 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.476 24.499 449 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.157 15 1460 X-RAY DIFFRACTION r_dihedral_angle_4_deg21.076 15 70 X-RAY DIFFRACTION r_chiral_restr0.112 0.2 1099 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 5926 X-RAY DIFFRACTION r_gen_planes_otherX-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_it0.668 1.5 4555 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.228 2 7312 X-RAY DIFFRACTION r_scbond_it1.941 3 3149 X-RAY DIFFRACTION r_scangle_it2.924 4.5 3056 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 : 2.199→2.256 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.331 176 - Rwork 0.274 3447 - obs - - 98.53 %
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 4.5635 1.1063 0.5378 1.4658 0.095 0.1986 -0.1473 -0.3809 0.2812 -0.1235 0.1435 0.0355 0.0052 -0.0503 0.0038 0.3613 0.0253 0.0135 0.396 -0.0798 0.27 20.4348 70.6667 34.2601 2 2.0783 -0.2377 -0.699 1.6465 -1.6127 1.8514 0.0106 -1.4328 0.3043 0.2369 0.0942 -0.0809 -0.0847 0.2265 -0.1048 0.3327 -0.0464 -0.005 0.9661 -0.1806 0.1503 26.4958 69.3366 46.9192 3 7.775 2.1882 0.2975 1.96 0.3488 0.509 -0.1121 -0.2624 0.2819 -0.0599 0.1546 0.0115 -0.0386 -0.0474 -0.0426 0.3546 0.0339 0.0268 0.3816 0.0065 0.2217 29.0568 64.6718 33.276 4 1.7085 0.4155 0.6017 2.3513 1.5696 2.1856 -0.0983 -0.8764 -0.1303 0.0553 0.262 0.0538 0.1237 -0.0931 -0.1637 0.3728 0.0019 -0.024 0.6832 0.1317 0.1778 22.7817 61.5904 45.4273 5 5.2955 -0.6967 1.7869 0.4489 0.4275 2.114 0.0711 0.0044 -0.4352 -0.0073 0.0328 0.0085 -0.0309 -0.0364 -0.1039 0.4025 -0.0016 0.008 0.2472 0.0642 0.2957 19.919 56.0616 23.8389 6 2.6515 -0.1684 0.0802 1.1809 0.3506 0.3427 0.3741 -0.2854 -1.2525 0.1636 0.0694 -0.2121 0.3364 0.0097 -0.4434 0.4929 -0.0125 -0.3022 0.2112 0.1365 0.9083 26.2259 43.5907 27.1554 7 11.7072 0.4499 4.3804 0.3537 -0.33 2.7507 0.0272 0.2072 -0.1789 -0.0597 0.0304 0.0703 0.0034 0.1972 -0.0576 0.3796 0.0194 0.0009 0.2486 -0.0699 0.3556 29.1832 55.2007 18.071 8 3.0909 -0.7628 1.1266 1.6897 -0.6345 2.2048 0.4503 0.1118 -1.0639 -0.0919 0.0072 0.1527 0.4568 0.1352 -0.4575 0.4143 0.0069 -0.2069 0.0888 -0.0262 0.6521 22.7205 42.6051 20.1021 9 6.4913 -2.7772 0.3339 1.9497 -0.8787 1.0241 0.0464 0.6008 0.1016 0.124 0.0382 0.0541 -0.0384 0.0765 -0.0846 0.3746 0.0283 0.0162 0.4716 -0.0629 0.2511 20.4497 61.1252 6.9719 10 1.2471 0.227 0.7227 0.1233 0.1917 3.9419 0.2287 0.8661 -0.3855 -0.1437 -0.0149 0.004 0.5591 0.4052 -0.2138 0.4 0.2419 -0.125 0.8046 -0.2893 0.264 26.6525 54.7741 -3.9469 11 6.0698 -1.7977 1.5054 2.0721 -0.3787 0.4144 0.098 0.4689 0.196 0.033 -0.1313 -0.1064 -0.0052 -0.0286 0.0333 0.3567 0.0183 0.0326 0.5572 0.061 0.184 29.346 66.5402 4.3947 12 4.0446 -1.2443 -1.4533 3.3676 1.1309 2.6657 0.8729 2.257 -0.2984 -0.885 -0.9465 0.2067 -0.0543 -0.125 0.0736 0.4582 0.5654 -0.1631 1.4628 -0.2208 0.0178 22.9474 61.4933 -7.0871 13 5.0533 -1.5175 -1.2936 1.2471 0.6329 0.9869 0.0021 0.2361 0.9606 -0.0808 0.0869 -0.1533 0.0614 -0.0758 -0.089 0.3236 0.0035 -0.002 0.2633 0.1451 0.5226 29.0869 83.2963 11.0307 14 2.9589 -0.3929 -1.7529 1.9529 0.4522 4.2064 0.3292 0.6494 1.1397 -0.4811 0.0078 -0.1246 -0.4594 -0.319 -0.337 0.3585 0.1262 0.1254 0.3226 0.4453 0.903 23.441 93.0691 2.9963 15 5.8557 -1.6833 -1.4431 1.6575 1.4173 1.2967 -0.1345 0.4927 0.5707 0.0801 -0.0803 0.0879 0.2341 -0.0699 0.2147 0.3312 -0.0042 0.063 0.4075 0.2489 0.4374 20.681 79.0761 6.4709 16 4.7474 -3.343 0.0704 4.2 0.2129 1.0514 0.589 1.7445 1.3496 -0.7614 -0.6202 -0.536 -0.4009 0.0809 0.0312 0.4264 0.2388 0.2084 0.9335 0.6702 0.5895 27.0815 88.007 -2.3034 17 5.4168 0.8366 -1.3419 0.4137 -0.453 1.009 -0.1683 0.1506 0.6505 -0.1281 0.1148 0.0051 0.0344 -0.1328 0.0535 0.301 -0.0101 0.0162 0.2199 -0.0683 0.6332 20.6292 85.0628 23.7002 18 1.4136 -0.308 -0.2422 1.938 2.1135 2.7318 0.1781 -0.2693 1.325 -0.0738 0.1282 -0.3063 -0.187 0.2059 -0.3063 0.3129 0.0015 0.1809 0.2237 -0.2483 1.512 26.8536 96.5124 28.7097 19 5.1836 0.9899 -1.2325 0.5828 -0.6107 0.8203 -0.0847 -0.3429 0.5814 -0.0219 0.0087 0.0083 0.0743 0.0062 0.076 0.3246 0.0172 0.0139 0.2564 -0.1728 0.5567 29.2859 82.1775 28.8558 20 1.8977 1.2658 0.1375 3.455 -0.4986 0.5793 0.0518 -0.3711 0.7843 0.249 0.0024 -0.0275 -0.1933 -0.1063 -0.0542 0.2887 0.021 0.0697 0.3099 -0.3032 0.6573 23.3957 92.8761 35.8523
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 A4 - 45 2 X-RAY DIFFRACTION 2 A46 - 93 3 X-RAY DIFFRACTION 3 B4 - 45 4 X-RAY DIFFRACTION 4 B46 - 93 5 X-RAY DIFFRACTION 5 C4 - 45 6 X-RAY DIFFRACTION 6 C46 - 93 7 X-RAY DIFFRACTION 7 D4 - 45 8 X-RAY DIFFRACTION 8 D46 - 94 9 X-RAY DIFFRACTION 9 E4 - 45 10 X-RAY DIFFRACTION 10 E46 - 93 11 X-RAY DIFFRACTION 11 F4 - 45 12 X-RAY DIFFRACTION 12 F46 - 94 13 X-RAY DIFFRACTION 13 G4 - 45 14 X-RAY DIFFRACTION 14 G46 - 93 15 X-RAY DIFFRACTION 15 H4 - 45 16 X-RAY DIFFRACTION 16 H46 - 94 17 X-RAY DIFFRACTION 17 I4 - 45 18 X-RAY DIFFRACTION 18 I46 - 93 19 X-RAY DIFFRACTION 19 J4 - 45 20 X-RAY DIFFRACTION 20 J46 - 93