ソフトウェア | 名称 | バージョン | 分類 |
---|
CBASS | | データ収集 | REFMAC | 5.2.0019精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | REFMAC | 5.2.0019位相決定 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 3F2Q 解像度: 3.15→20 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.933 / SU B: 43.621 / SU ML: 0.368 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R Free: 0.444 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.23442 | 334 | 4.5 % | RANDOM |
---|
Rwork | 0.18499 | - | - | - |
---|
all | 0.18718 | 7069 | - | - |
---|
obs | 0.18718 | 7037 | 99.55 % | - |
---|
|
---|
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: 96.282 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.23 Å2 | 0.12 Å2 | 0 Å2 |
---|
2- | - | 0.23 Å2 | 0 Å2 |
---|
3- | - | - | -0.35 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.368 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 3.15→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 0 | 2353 | 103 | 0 | 2456 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.006 | 0.021 | 2726 | X-RAY DIFFRACTION | r_angle_refined_deg1.036 | 3 | 4290 | X-RAY DIFFRACTION | r_chiral_restr0.05 | 0.2 | 546 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 1164 | X-RAY DIFFRACTION | r_nbd_refined0.157 | 0.2 | 1086 | X-RAY DIFFRACTION | r_nbtor_refined0.276 | 0.2 | 1636 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.144 | 0.2 | 89 | X-RAY DIFFRACTION | r_metal_ion_refined0.026 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.11 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.273 | 0.2 | 1 | X-RAY DIFFRACTION | r_scbond_it0.533 | 3 | 2905 | X-RAY DIFFRACTION | r_scangle_it0.867 | 4.5 | 4290 | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 3.15→3.231 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.315 | 29 | - |
---|
Rwork | 0.292 | 484 | - |
---|
obs | - | 513 | 95.71 % |
---|
|
---|
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 | 22.8984 | 13.6136 | -13.2539 | 9.103 | -9.1761 | 9.3365 | -1.5072 | -2.0424 | -1.8594 | 0.5609 | 1.3046 | -0.0137 | -0.1112 | 0.1344 | 0.2026 | -0.1016 | 0.1313 | -0.0597 | 1.0939 | 0.0196 | 1.4365 | 2.654 | 27.206 | 14.692 | 2 | 6.5062 | -1.5694 | -3.3499 | 1.3303 | -0.4109 | 4.6691 | -0.0225 | 0.29 | -0.0866 | -0.0299 | 0.0354 | -0.0903 | -0.0849 | 0.8545 | -0.0129 | -0.3715 | -0.0669 | -0.0438 | 0.1658 | -0.0762 | 0.2487 | 44.768 | 42.307 | 9.278 | 3 | 7.0246 | -1.5764 | 0.8016 | 4.9872 | -1.7354 | 1.6957 | 0.1507 | -0.5859 | -0.2293 | 0.5136 | -0.0099 | 0.5207 | -0.3267 | -0.2865 | -0.1408 | -0.2604 | 0.0308 | 0.0791 | -0.1923 | -0.0349 | 0.1809 | 17.327 | 47.13 | 17.619 | 4 | 10.0972 | 1.6811 | -5.7243 | 15.5046 | 10.8215 | 12.3514 | -0.1323 | -1.4456 | -0.7595 | 2.6165 | -0.6441 | 2.3423 | 0.5747 | 0.2246 | 0.7764 | 0.7916 | 0.0478 | 0.1196 | 0.2339 | 0.4428 | 0.5841 | 22.691 | 33.662 | 35.553 | 5 | 7.4378 | -2.7958 | 2.3624 | 8.5157 | -0.2757 | 3.851 | -0.4034 | -0.1436 | 0.6779 | 0.933 | 0.1619 | 0.6303 | -1.0883 | -0.196 | 0.2415 | 0.0404 | 0.0464 | 0.0806 | -0.2469 | -0.0906 | 0.1765 | 22.265 | 59.903 | 14.91 | 6 | 11.4604 | -1.105 | 0.8346 | 1.5353 | 0.0151 | 3.0335 | 0.018 | -0.0234 | -2.4683 | 0.0198 | 0.0866 | 0.5239 | 0.4231 | -0.3409 | -0.1046 | -0.23 | 0.0127 | 0.0619 | -0.0335 | 0.0292 | 0.6543 | 23.839 | 30.857 | 16.104 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | X1 - 9 | 2 | X-RAY DIFFRACTION | 2 | X10 - 30 | 3 | X-RAY DIFFRACTION | 3 | X31 - 48 | 4 | X-RAY DIFFRACTION | 4 | X49 - 60 | 5 | X-RAY DIFFRACTION | 5 | X61 - 84 | 6 | X-RAY DIFFRACTION | 6 | X85 - 112 | | | | | | |
|
---|