ソフトウェア | 名称 | バージョン | 分類 |
---|
BUSTER | 2.10.3精密化 | PDB_EXTRACT | 3.25 | データ抽出 | XDS | | データ削減 | Aimless | | 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: 6x41 解像度: 2.02→38.36 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.938 / SU R Cruickshank DPI: 0.164 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.167 / SU Rfree Blow DPI: 0.144 / SU Rfree Cruickshank DPI: 0.145
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.208 | 3089 | 4.87 % | RANDOM |
---|
Rwork | 0.172 | - | - | - |
---|
obs | 0.174 | 63465 | 98.1 % | - |
---|
|
---|
原子変位パラメータ | Biso max: 139.69 Å2 / Biso mean: 46.07 Å2 / Biso min: 18.49 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -5.9375 Å2 | 0 Å2 | 1.2236 Å2 |
---|
2- | - | 5.5458 Å2 | 0 Å2 |
---|
3- | - | - | 0.3917 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.24 Å |
---|
精密化ステップ | サイクル: final / 解像度: 2.02→38.36 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 6741 | 0 | 87 | 525 | 7353 |
---|
Biso mean | - | - | 50.4 | 51.3 | - |
---|
残基数 | - | - | - | - | 831 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | 数 | Restraint function | Weight | Dev ideal |
---|
X-RAY DIFFRACTION | t_dihedral_angle_d2585 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes1208 | HARMONIC5 | | X-RAY DIFFRACTION | t_it7095 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion924 | 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_contact8558 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d7095 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg9605 | HARMONIC2 | 1.09 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.55 | X-RAY DIFFRACTION | t_other_torsion | | | 17.18 | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.02→2.04 Å / Rfactor Rfree error: 0 / Total num. of bins used: 50
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2532 | 60 | 4.72 % |
---|
Rwork | 0.2397 | 1210 | - |
---|
all | 0.2404 | 1270 | - |
---|
obs | - | - | 83.44 % |
---|
|
---|
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 | 1.3032 | 0.0158 | 0.1092 | 0.9067 | -0.1918 | 1.6857 | -0.0634 | -0.093 | -0.1501 | -0.0308 | 0.0737 | -0.0234 | 0.4747 | 0.2066 | -0.0103 | 0.0504 | 0.1081 | 0.0171 | -0.1429 | -0.0049 | -0.1034 | -7.9387 | -41.5485 | 30.0918 | 2 | 1.1733 | -0.7767 | 0.0064 | 1.6542 | -0.192 | 0.9885 | 0.088 | 0.2389 | 0.2223 | -0.1804 | -0.0828 | -0.2 | 0.0308 | 0.3038 | -0.0052 | -0.1135 | 0.0402 | 0.0112 | 0.0147 | 0.0044 | -0.0468 | -0.5134 | -15.8154 | 15.1107 | 3 | 1.2779 | -0.2035 | 0.0219 | 1.7307 | -0.1273 | 1.7218 | -0.0318 | -0.1004 | 0.2958 | 0.0222 | -0.033 | -0.0546 | -0.1696 | -0.0888 | 0.0648 | -0.0621 | 0.0259 | -0.0033 | -0.1491 | -0.0287 | -0.0439 | -37.6409 | 2.2227 | 19.6539 | 4 | 0.8196 | -0.1636 | 0.3355 | 2.2109 | -0.2558 | 0.9752 | 0.0307 | -0.0329 | 0.0176 | -0.0891 | -0.0331 | 0.1977 | 0.1678 | -0.217 | 0.0025 | -0.0003 | -0.0697 | 0.0132 | -0.0647 | -0.0197 | -0.0963 | -45.1984 | -27.6341 | 17.3897 |
|
---|
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|5 - A|213 } | A5 - 213 | 2 | X-RAY DIFFRACTION | 2 | { A|214 - A|420 } | A214 - 420 | 3 | X-RAY DIFFRACTION | 3 | { B|6 - B|215 } | B6 - 215 | 4 | X-RAY DIFFRACTION | 4 | { B|216 - B|420 } | B216 - 420 | | | | |
|
---|