ソフトウェア | 名称 | バージョン | 分類 |
---|
BUSTER | 2.10.0精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 2Z6J 解像度: 2.8→108.05 Å / Cor.coef. Fo:Fc: 0.8982 / Cor.coef. Fo:Fc free: 0.8992 / 交差検証法: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.396
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2625 | 1213 | 5.14 % | RANDOM |
---|
Rwork | 0.246 | - | - | - |
---|
obs | 0.2469 | 23587 | 99.69 % | - |
---|
|
---|
原子変位パラメータ | Biso mean: 120.43 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 5.3817 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -30.5483 Å2 | 0 Å2 |
---|
3- | - | - | 25.1666 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.849 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.8→108.05 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 13968 | 0 | 62 | 113 | 14143 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
---|
X-RAY DIFFRACTION | t_bond_d0.008 | 14205 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1 | 25681 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 3169 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 183 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 2108 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 14205 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 3 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion2.63 | | | | X-RAY DIFFRACTION | t_other_torsion17.8 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 924 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 15053 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.8→2.92 Å / Total num. of bins used: 12
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.3396 | 145 | 5.14 % |
---|
Rwork | 0.3038 | 2677 | - |
---|
all | 0.3058 | 2822 | - |
---|
obs | - | - | 99.69 % |
---|
|
---|
精密化 TLS | T12: 0.152 Å2 / 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) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
---|
1 | 2.7191 | -1.4373 | -1.5593 | 0.5616 | 0.2827 | 2.4897 | 0.0095 | 0.2799 | 0.2273 | -0.0647 | -0.0895 | -0.214 | 0.5442 | 0.5442 | 0.0799 | -0.2304 | -0.0979 | 0.304 | -0.1372 | -0.304 | -22.6118 | -15.5599 | 15.3598 | 2 | 4.6695 | -0.1441 | -1.4399 | 1.153 | 1.4963 | 5.9699 | 0.1997 | 0.3796 | 0.5442 | -0.1778 | 0.1448 | -0.0213 | -0.4586 | -0.5442 | -0.3445 | -0.304 | 0.0594 | -0.2681 | 0.152 | -0.2514 | -48.0372 | 0.8494 | 34.9605 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | { A|* }2 | X-RAY DIFFRACTION | 2 | { B|* } | |
|
---|