ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | (1.11.1_2575: ???)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | MOLREP | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 5YTQ 解像度: 2.457→32.765 Å / SU ML: 0.37 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 27.85
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2708 | 298 | 4.78 % |
---|
Rwork | 0.2568 | - | - |
---|
obs | 0.2575 | 6240 | 99.22 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.457→32.765 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1020 | 0 | 0 | 14 | 1034 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.009 | 1024 | X-RAY DIFFRACTION | f_angle_d1.18 | 1378 | X-RAY DIFFRACTION | f_dihedral_angle_d33.119 | 394 | X-RAY DIFFRACTION | f_chiral_restr0.054 | 170 | X-RAY DIFFRACTION | f_plane_restr0.009 | 178 | | | | | |
|
---|
LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
---|
2.4573-3.0955 | 0.3912 | 150 | 0.3433 | 2913 | X-RAY DIFFRACTION | 100 | 3.0955-32.7684 | 0.2452 | 148 | 0.2385 | 3029 | X-RAY DIFFRACTION | 99 |
|
---|
精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION 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 | 6.8684 | 4.6367 | -4.4896 | 4.4292 | -4.8915 | 5.6123 | -0.5095 | -0.902 | -0.5125 | -1.9083 | -0.9496 | 1.2572 | 3.1028 | 0.881 | 1.3442 | 1.7766 | 0.142 | -0.2349 | 0.9084 | -0.226 | 1.0671 | -0.892 | -26.3899 | -14.3708 | 2 | 5.7688 | -0.2546 | 0.7208 | 5.152 | -3.4889 | 2.8361 | 0.1756 | 0.9437 | 0.2782 | -0.8063 | 0.2398 | -0.6034 | 0.1878 | -0.0706 | -0.4847 | 0.8516 | 0.0397 | 0.0929 | 0.6049 | -0.0074 | 0.5941 | 9.5255 | -14.9954 | -7.8492 | 3 | 7.9153 | -0.2894 | 6.7185 | 7.3835 | -3.2314 | 7.667 | 0.1338 | -1.0997 | 0.7311 | 0.5868 | 0.1284 | 0.7604 | 0.2925 | -1.8439 | -0.3034 | 0.6809 | -0.0579 | 0.0644 | 0.7851 | -0.0796 | 0.5609 | -4.982 | -12.6196 | -8.3895 | 4 | 9.2166 | 5.6977 | -0.1322 | 5.741 | -2.4918 | 2.8193 | -1.1764 | 0.7723 | 0.7524 | -0.3964 | 0.8897 | -0.1345 | -0.3235 | 0.1674 | 0.6065 | 0.5814 | -0.0109 | 0.0226 | 0.89 | 0.003 | 0.7893 | -5.0309 | -9.1184 | -23.6361 | 5 | 7.7252 | 5.1458 | 1.8197 | 7.6327 | -1.8263 | 7.4451 | 0.2299 | -0.353 | 0.0105 | 0.4728 | -0.1878 | 0.2728 | 0.7676 | -0.5003 | -0.0187 | 0.5522 | 0.0027 | 0.02 | 0.5351 | -0.0861 | 0.5223 | -6.3511 | -17.1587 | -15.2247 | 6 | 4.8884 | -4.6712 | 1.3266 | 5.3043 | -4.2247 | 7.0725 | -1.5595 | -0.3894 | 0.4297 | 1.9189 | 1.4104 | -1.0342 | -1.4104 | -1.142 | 0.4346 | 0.9913 | 0.1451 | -0.1805 | 0.7619 | -0.194 | 0.8562 | -0.7015 | -8.961 | -0.8258 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 7 through 14 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 15 through 36 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 37 through 54 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 55 through 71 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 8 through 53 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 54 through 71 ) | | | | | |
|
---|