ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.2.0019精密化 | SBC-Collect | | データ収集 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.5→58.72 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.946 / SU B: 2.327 / SU ML: 0.045 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.074 / ESU R Free: 0.077 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.21076 | 4173 | 5 % | RANDOM |
---|
Rwork | 0.17614 | - | - | - |
---|
all | 0.17786 | 79299 | - | - |
---|
obs | 0.17786 | 79299 | 98.72 % | - |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso mean: 16.334 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.6 Å2 | 0 Å2 | -0.01 Å2 |
---|
2- | - | -0.3 Å2 | 0 Å2 |
---|
3- | - | - | 0.9 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.043 Å | 0.035 Å |
---|
Luzzati d res low | - | 6 Å |
---|
Luzzati sigma a | 0.5 Å | 0.35 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.5→58.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3875 | 0 | 0 | 667 | 4542 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.013 | 0.022 | 3978 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 2654 | X-RAY DIFFRACTION | r_angle_refined_deg1.55 | 1.948 | 5398 | X-RAY DIFFRACTION | r_angle_other_deg0.91 | 3 | 6414 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.404 | 5 | 508 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.39 | 23.69 | 187 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.323 | 15 | 600 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.29 | 15 | 31 | X-RAY DIFFRACTION | r_chiral_restr0.178 | 0.2 | 575 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 4569 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 854 | X-RAY DIFFRACTION | r_nbd_refined0.231 | 0.2 | 868 | X-RAY DIFFRACTION | r_nbd_other0.22 | 0.2 | 2924 | X-RAY DIFFRACTION | r_nbtor_refined0.184 | 0.2 | 1986 | X-RAY DIFFRACTION | r_nbtor_other0.087 | 0.2 | 2183 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.184 | 0.2 | 517 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.207 | 0.2 | 19 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.235 | 0.2 | 62 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.151 | 0.2 | 35 | X-RAY DIFFRACTION | r_mcbond_it1.458 | 1.5 | 3218 | X-RAY DIFFRACTION | r_mcbond_other0.237 | 1.5 | 1063 | X-RAY DIFFRACTION | r_mcangle_it1.518 | 2 | 4039 | X-RAY DIFFRACTION | r_scbond_it2.567 | 3 | 1716 | X-RAY DIFFRACTION | r_scangle_it3.487 | 4.5 | 1359 | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.5→1.538 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.243 | 276 | - |
---|
Rwork | 0.217 | 5208 | - |
---|
obs | - | 5484 | 88.54 % |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: -10.877 Å / Origin y: 34.26 Å / Origin z: 45.823 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | -0.0593 Å2 | 0.0034 Å2 | -0.0147 Å2 | - | -0.0632 Å2 | 0.0084 Å2 | - | - | -0.0303 Å2 |
---|
L | 0.9814 °2 | 0.0082 °2 | -0.1704 °2 | - | 0.3909 °2 | 0.0899 °2 | - | - | 0.4409 °2 |
---|
S | -0.0394 Å ° | -0.0019 Å ° | -0.0538 Å ° | -0.0095 Å ° | 0.007 Å ° | 0.0394 Å ° | 0.0011 Å ° | -0.0167 Å ° | 0.0325 Å ° |
---|
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | AA-4 - 55 | 17 - 76 | 2 | X-RAY DIFFRACTION | 1 | AA56 - 125 | 77 - 146 | 3 | X-RAY DIFFRACTION | 1 | BB1 - 55 | 22 - 76 | 4 | X-RAY DIFFRACTION | 1 | BB56 - 125 | 77 - 146 | 5 | X-RAY DIFFRACTION | 1 | CC-1 - 55 | 20 - 76 | 6 | X-RAY DIFFRACTION | 1 | CC56 - 124 | 77 - 145 | 7 | X-RAY DIFFRACTION | 1 | DD-5 - 55 | 16 - 76 | 8 | X-RAY DIFFRACTION | 1 | DD56 - 125 | 77 - 146 | | | | | | | | | | | | | | | | |
|
---|