ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0352精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHENIX | 1.20.1-4487 | 位相決定 | Coot | 0.9.6モデル構築 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 2.7→48.377 Å / Cor.coef. Fo:Fc: 0.924 / Cor.coef. Fo:Fc free: 0.907 / WRfactor Rfree: 0.268 / WRfactor Rwork: 0.224 / SU B: 30.531 / SU ML: 0.289 / Average fsc free: 0.9423 / Average fsc work: 0.9604 / 交差検証法: THROUGHOUT / ESU R Free: 0.413 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2777 | 846 | 9.935 % | RANDOM |
---|
Rwork | 0.2345 | 7669 | - | - |
---|
all | 0.239 | - | - | - |
---|
obs | - | 8515 | 99.579 % | - |
---|
|
---|
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: 1.2 Å / 溶媒モデル: MASK BULK SOLVENT |
---|
原子変位パラメータ | Biso mean: 61.93 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -4.315 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 1.629 Å2 | 0 Å2 |
---|
3- | - | - | 2.686 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.7→48.377 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2126 | 0 | 11 | 19 | 2156 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.002 | 0.012 | 2181 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.016 | 1972 | X-RAY DIFFRACTION | r_angle_refined_deg0.67 | 1.652 | 2924 | X-RAY DIFFRACTION | r_angle_other_deg0.259 | 1.572 | 4620 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.51 | 5 | 257 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg4.2 | 5 | 10 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.401 | 10 | 416 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg11.708 | 10 | 121 | X-RAY DIFFRACTION | r_chiral_restr0.032 | 0.2 | 307 | X-RAY DIFFRACTION | r_gen_planes_refined0.002 | 0.02 | 2455 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 437 | X-RAY DIFFRACTION | r_nbd_refined0.176 | 0.2 | 346 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.168 | 0.2 | 1664 | X-RAY DIFFRACTION | r_nbtor_refined0.175 | 0.2 | 1009 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.074 | 0.2 | 1189 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.161 | 0.2 | 46 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.162 | 0.2 | 19 | X-RAY DIFFRACTION | r_nbd_other0.141 | 0.2 | 79 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.156 | 0.2 | 8 | X-RAY DIFFRACTION | r_mcbond_it2.042 | 5.097 | 1034 | X-RAY DIFFRACTION | r_mcbond_other2.04 | 5.097 | 1034 | X-RAY DIFFRACTION | r_mcangle_it3.651 | 7.627 | 1289 | X-RAY DIFFRACTION | r_mcangle_other3.65 | 7.628 | 1290 | X-RAY DIFFRACTION | r_scbond_it1.563 | 5.331 | 1147 | X-RAY DIFFRACTION | r_scbond_other1.535 | 5.298 | 1140 | X-RAY DIFFRACTION | r_scangle_it2.824 | 7.897 | 1635 | X-RAY DIFFRACTION | r_scangle_other2.791 | 7.843 | 1624 | X-RAY DIFFRACTION | r_lrange_it6.284 | 75.879 | 2285 | X-RAY DIFFRACTION | r_lrange_other6.002 | 75.833 | 2283 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
---|
2.7-2.77 | 0.419 | 52 | 0.327 | 564 | 0.335 | 616 | 0.926 | 0.945 | 100 | 0.278 | 2.77-2.846 | 0.335 | 43 | 0.303 | 543 | 0.305 | 586 | 0.933 | 0.947 | 100 | 0.254 | 2.846-2.928 | 0.359 | 83 | 0.301 | 509 | 0.309 | 593 | 0.905 | 0.943 | 99.8314 | 0.264 | 2.928-3.018 | 0.314 | 55 | 0.261 | 517 | 0.266 | 572 | 0.941 | 0.957 | 100 | 0.229 | 3.018-3.116 | 0.433 | 55 | 0.28 | 492 | 0.293 | 547 | 0.896 | 0.953 | 100 | 0.249 | 3.116-3.225 | 0.345 | 53 | 0.256 | 491 | 0.263 | 544 | 0.924 | 0.958 | 100 | 0.232 | 3.225-3.346 | 0.354 | 45 | 0.284 | 464 | 0.289 | 509 | 0.928 | 0.948 | 100 | 0.251 | 3.346-3.482 | 0.289 | 59 | 0.251 | 441 | 0.255 | 500 | 0.955 | 0.962 | 100 | 0.234 | 3.482-3.636 | 0.267 | 53 | 0.241 | 453 | 0.243 | 507 | 0.956 | 0.966 | 99.8028 | 0.232 | 3.636-3.812 | 0.297 | 41 | 0.249 | 397 | 0.254 | 443 | 0.948 | 0.964 | 98.8713 | 0.244 | 3.812-4.017 | 0.255 | 40 | 0.228 | 363 | 0.231 | 429 | 0.963 | 0.969 | 93.9394 | 0.219 | 4.017-4.259 | 0.325 | 31 | 0.191 | 388 | 0.2 | 419 | 0.934 | 0.974 | 100 | 0.187 | 4.259-4.551 | 0.217 | 42 | 0.192 | 368 | 0.195 | 411 | 0.97 | 0.977 | 99.7567 | 0.186 | 4.551-4.912 | 0.207 | 51 | 0.188 | 312 | 0.191 | 363 | 0.973 | 0.979 | 100 | 0.191 | 4.912-5.375 | 0.232 | 19 | 0.205 | 324 | 0.207 | 343 | 0.97 | 0.976 | 100 | 0.206 | 5.375-6 | 0.252 | 44 | 0.208 | 268 | 0.215 | 312 | 0.973 | 0.975 | 100 | 0.214 | 6-6.911 | 0.264 | 23 | 0.219 | 261 | 0.223 | 284 | 0.969 | 0.971 | 100 | 0.221 | 6.911-8.421 | 0.247 | 22 | 0.2 | 225 | 0.204 | 247 | 0.969 | 0.973 | 100 | 0.217 | 8.421-11.733 | 0.213 | 19 | 0.184 | 180 | 0.186 | 199 | 0.979 | 0.98 | 100 | 0.212 | 11.733-48.377 | 0.309 | 14 | 0.375 | 110 | 0.368 | 126 | 0.936 | 0.907 | 98.4127 | 0.431 |
|
---|
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 | 0.4995 | 0.1448 | 0.6358 | 0.2355 | -0.2691 | 1.8889 | 0.0867 | 0.0855 | 0.003 | -0.0142 | -0.0188 | 0.0238 | 0.2286 | 0.173 | -0.0678 | 0.1391 | 0.0667 | -0.0184 | 0.1165 | 0.01 | 0.0964 | -13.7594 | -12.6941 | 6.7289 | 2 | 0.5655 | 0.4042 | -0.348 | 0.2902 | -0.2261 | 1.1821 | -0.0428 | -0.0111 | 0.1967 | -0.0429 | -0.0112 | 0.1509 | -0.1293 | 0.0057 | 0.054 | 0.1883 | 0.0408 | -0.0944 | 0.0108 | -0.0103 | 0.1842 | -14.1799 | 12.6553 | 7.9431 |
|
---|
精密化 TLSグループ | Selection: ALL |
---|