ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.2.0005精密化 | HKL-2000 | | データ削減 | DENZO | | データ削減 | HKL-2000 | | データスケーリング | SCALEPACK | | データスケーリング | HKL-3000 | | 位相決定 | SHELXE | | モデル構築 | SOLVE | | 位相決定 | RESOLVE | | 位相決定 | ARP/wARP | | モデル構築 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2→19.31 Å / Cor.coef. Fo:Fc: 0.962 / SU B: 4.623 / SU ML: 0.08 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.144 / ESU R Free: 0.161 / 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 | 0.2541 | 568 | 4.8 % | RANDOM |
---|
Rwork | 0.1889 | - | - | - |
---|
all | 0.1889 | 11942 | - | - |
---|
obs | 0.1889 | 11942 | 97.33 % | - |
---|
|
---|
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: 52.126 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0 Å2 | 0 Å2 |
---|
3- | - | - | 0 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2→19.31 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 929 | 0 | 5 | 124 | 1058 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.02 | 0.021 | 967 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.875 | 1.954 | 1305 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg8.312 | 5 | 125 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.274 | 23.182 | 44 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.161 | 15 | 143 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.447 | 15 | 6 | X-RAY DIFFRACTION | r_chiral_restr0.14 | 0.2 | 132 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 762 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.205 | 0.2 | 379 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.308 | 0.2 | 638 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.905 | 0.2 | 87 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.201 | 0.2 | 81 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.253 | 0.2 | 20 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it1.181 | 1.5 | 632 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.719 | 2 | 968 | X-RAY DIFFRACTION | r_scbond_it3.137 | 3 | 392 | X-RAY DIFFRACTION | r_scangle_it4.186 | 4.5 | 337 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2→2.052 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.322 | 38 | - |
---|
Rwork | 0.298 | 646 | - |
---|
obs | - | - | 74.17 % |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: 13.3051 Å / Origin y: 46.7925 Å / Origin z: 0.0226 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | -0.109 Å2 | 0.0701 Å2 | -0.0435 Å2 | - | -0.2576 Å2 | -0.0878 Å2 | - | - | -0.2026 Å2 |
---|
L | 3.3698 °2 | 0.0328 °2 | 1.5029 °2 | - | 4.3787 °2 | -1.6616 °2 | - | - | 3.1965 °2 |
---|
S | -0.4398 Å ° | -0.213 Å ° | 0.3706 Å ° | 0.3009 Å ° | 0.1062 Å ° | -0.4699 Å ° | -0.627 Å ° | -0.1856 Å ° | 0.3336 Å ° |
---|
|
---|