ソフトウェア | 名称 | バージョン | 分類 |
---|
PHASER | | 位相決定 | BUSTER | 2.10.0精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 2.6→55.58 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.9248 / SU R Cruickshank DPI: 0.362 / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.1959 | 4114 | 5.02 % | RANDOM |
---|
Rwork | 0.1594 | - | - | - |
---|
obs | 0.1613 | 82024 | 99.79 % | - |
---|
|
---|
原子変位パラメータ | Biso mean: 43.51 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0 Å2 | 0 Å2 |
---|
3- | - | - | 0 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.272 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.6→55.58 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 14993 | 0 | 8 | 444 | 15445 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
---|
X-RAY DIFFRACTION | t_bond_d0.009 | 15321 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.14 | 20731 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 5300 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_trig_c_planes | 429 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 2202 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 15321 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 0 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion3.03 | | | | X-RAY DIFFRACTION | t_other_torsion20 | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 2024 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_ideal_dist_contact | 18269 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.6→2.67 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2607 | 298 | 5.08 % |
---|
Rwork | 0.211 | 5567 | - |
---|
all | 0.2136 | 5865 | - |
---|
obs | - | - | 99.79 % |
---|
|
---|
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 | 0.5115 | -0.0385 | -0.1738 | 0.2949 | -0.293 | 0.5178 | 0.0145 | 0.0014 | 0.0062 | 0.0889 | 0.0358 | 0.1283 | -0.0351 | -0.0933 | -0.0503 | -0.0412 | -0.007 | 0.0594 | -0.0314 | -0.0204 | -0.0254 | -62.5362 | -26.4314 | -3.5182 | 2 | 0.4575 | -0.1178 | -0.1758 | 0.5146 | 0.1249 | 0.447 | -0.0516 | -0.1473 | -0.0846 | 0.1131 | 0.0035 | 0.049 | 0.0695 | 0.0583 | 0.0481 | -0.0372 | 0.0095 | 0.0177 | -0.0153 | 0.0029 | -0.0523 | -34.4852 | -50.0915 | 3.2662 | 3 | 0.6272 | -0.0488 | -0.0414 | 0.5126 | -0.0337 | 0.6208 | -0.0465 | -0.0379 | -0.1387 | 0.0362 | 0.0201 | 0.1525 | 0.1746 | -0.106 | 0.0264 | -0.0857 | -0.0938 | 0.0652 | -0.116 | -0.0127 | 0.0458 | -67.6521 | -63.5482 | -7.7136 | 4 | 0.4802 | 0.0286 | 0.0845 | 0.2573 | 0.1105 | 0.6662 | -0.0496 | 0.1875 | -0.1414 | -0.1307 | 0.0419 | 0.2193 | 0.1663 | -0.2087 | 0.0077 | -0.1043 | -0.1913 | -0.087 | -0.042 | -0.0827 | 0.0482 | -80.6572 | -70.6864 | -50.6486 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | { A|1 - A|570 A|1001 - A|1002 } | A1 - 570 | 2 | X-RAY DIFFRACTION | 1 | { A|1 - A|570 A|1001 - A|1002 } | A1001 - 1002 | 3 | X-RAY DIFFRACTION | 2 | { B|1 - B|570 B|1001 - B|1002 } | B1 - 570 | 4 | X-RAY DIFFRACTION | 2 | { B|1 - B|570 B|1001 - B|1002 } | B1001 - 1002 | 5 | X-RAY DIFFRACTION | 3 | { C|2 - C|570 C|1001 - C|1002 } | C2 - 570 | 6 | X-RAY DIFFRACTION | 3 | { C|2 - C|570 C|1001 - C|1002 } | C1001 - 1002 | 7 | X-RAY DIFFRACTION | 4 | { D|2 - D|570 D|1001 - D|1002 } | D2 - 570 | 8 | X-RAY DIFFRACTION | 4 | { D|2 - D|570 D|1001 - D|1002 } | D1001 - 1002 | | | | | | | | |
|
---|