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-2000 | | 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: 1.6→33.8 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.958 / SU B: 2.882 / SU ML: 0.053 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.089 / ESU R Free: 0.084 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 | 0.18804 | 1751 | 5 % | RANDOM |
---|
Rwork | 0.16813 | - | - | - |
---|
all | 0.16914 | 33621 | - | - |
---|
obs | 0.16914 | 33154 | 98.61 % | - |
---|
|
---|
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: 17.106 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.76 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.4 Å2 | 0 Å2 |
---|
3- | - | - | 0.36 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.04 Å | 0.031 Å |
---|
Luzzati d res low | - | 6 Å |
---|
Luzzati sigma a | 0.5 Å | 0.3 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.6→33.8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2114 | 0 | 0 | 331 | 2445 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.011 | 0.022 | 2164 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 1461 | X-RAY DIFFRACTION | r_angle_refined_deg1.186 | 1.986 | 2928 | X-RAY DIFFRACTION | r_angle_other_deg0.914 | 3 | 3571 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.58 | 5 | 291 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg30.002 | 24.388 | 98 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.121 | 15 | 379 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.488 | 15 | 19 | X-RAY DIFFRACTION | r_chiral_restr0.062 | 0.2 | 341 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 2470 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 420 | X-RAY DIFFRACTION | r_nbd_refined0.229 | 0.2 | 583 | X-RAY DIFFRACTION | r_nbd_other0.188 | 0.2 | 1602 | X-RAY DIFFRACTION | r_nbtor_refined0.174 | 0.2 | 1095 | X-RAY DIFFRACTION | r_nbtor_other0.085 | 0.2 | 1095 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.173 | 0.2 | 225 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.237 | 0.2 | 16 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.31 | 0.2 | 53 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.187 | 0.2 | 48 | X-RAY DIFFRACTION | r_mcbond_it1.005 | 1.5 | 1855 | X-RAY DIFFRACTION | r_mcbond_other0.181 | 1.5 | 588 | X-RAY DIFFRACTION | r_mcangle_it1.133 | 2 | 2219 | X-RAY DIFFRACTION | r_scbond_it2.387 | 3 | 819 | X-RAY DIFFRACTION | r_scangle_it3.385 | 4.5 | 704 | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.6→1.642 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.258 | 123 | - |
---|
Rwork | 0.219 | 2110 | - |
---|
obs | - | 2233 | 86.99 % |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: 60.726 Å / Origin y: 15.267 Å / Origin z: 8.436 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | -0.0658 Å2 | -0.0087 Å2 | -0.0064 Å2 | - | 0.0006 Å2 | 0.0218 Å2 | - | - | -0.0053 Å2 |
---|
L | 0.8574 °2 | -0.0611 °2 | -0.0939 °2 | - | 1.3657 °2 | -0.1145 °2 | - | - | 0.1803 °2 |
---|
S | -0.0156 Å ° | 0.0894 Å ° | 0.2037 Å ° | 0.113 Å ° | 0.0116 Å ° | 0.0364 Å ° | -0.0256 Å ° | 0.005 Å ° | 0.004 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 | AA33 - 73 | 33 - 73 | 2 | X-RAY DIFFRACTION | 1 | AA74 - 113 | 74 - 113 | 3 | X-RAY DIFFRACTION | 1 | AA114 - 153 | 114 - 153 | 4 | X-RAY DIFFRACTION | 1 | AA154 - 200 | 154 - 200 | 5 | X-RAY DIFFRACTION | 1 | AA201 - 250 | 201 - 250 | 6 | X-RAY DIFFRACTION | 1 | AA251 - 290 | 251 - 290 | 7 | X-RAY DIFFRACTION | 1 | AA291 - 332 | 291 - 332 | | | | | | | | | | | | | | |
|
---|