ソフトウェア | 名称 | バージョン | 分類 |
---|
ADSC | Quantumデータ収集 | SHELX | | モデル構築 | BUSTER | 2.9.2精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | SHELX | | 位相決定 | | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.3→35.56 Å / Cor.coef. Fo:Fc: 0.8972 / Cor.coef. Fo:Fc free: 0.8536 / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2531 | 333 | 7.34 % | RANDOM |
---|
Rwork | 0.2348 | - | - | - |
---|
all | 0.236 | 4537 | - | - |
---|
obs | 0.236 | 4537 | - | - |
---|
|
---|
原子変位パラメータ | Biso mean: 38.16 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 6.4638 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 6.4638 Å2 | 0 Å2 |
---|
3- | - | - | -12.9277 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.38 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.3→35.56 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 922 | 0 | 0 | 74 | 996 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
---|
X-RAY DIFFRACTION | t_bond_d0.007 | 951 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.09 | 1289 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d0 | 325 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_trig_c_planes0 | 29 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes0 | 141 | HARMONIC5 | X-RAY DIFFRACTION | t_it0 | 951 | HARMONIC20 | X-RAY DIFFRACTION | t_omega_torsion2.25 | | | | X-RAY DIFFRACTION | t_other_torsion20.06 | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion0 | 126 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_ideal_dist_contact0 | 1040 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.3→2.57 Å / Total num. of bins used: 5
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.3151 | 93 | 7.2 % |
---|
Rwork | 0.3075 | 1199 | - |
---|
all | 0.308 | 1292 | - |
---|
|
---|
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 | 0.1546 | -0.0501 | 0.0422 | -0.0313 | 0.0254 | 0.0153 | -0.0003 | 0.0003 | -0.0026 | 0.0003 | -0.0005 | -0.0001 | -0.0011 | 0.0009 | 0.0009 | 0.0011 | -0.0029 | -0.0065 | -0.001 | 0.0025 | 0.0051 | 20.361 | 23.1749 | 22.6701 | 2 | 0.1008 | -0.0496 | 0.0406 | -0.012 | -0.0282 | 0.059 | 0.0006 | 0.0012 | -0.0014 | -0.0013 | -0.0006 | 0.0004 | -0.0004 | 0.0007 | 0 | -0.0059 | -0.0029 | -0.0027 | 0.0001 | 0.0015 | 0.0007 | 12.2812 | 12.7991 | 16.8209 | 3 | 0.0277 | -0.0078 | -0.0233 | -0.0182 | -0.0212 | 0.0123 | -0.0001 | 0.0005 | 0.0007 | -0.0004 | 0.0006 | -0.0014 | -0.0014 | 0.0011 | -0.0005 | -0.0032 | -0.0035 | -0.0064 | -0.0011 | -0.0018 | -0.0003 | 23.9195 | 23.3012 | 29.6966 | 4 | 0.0281 | -0.0134 | -0.09 | 0.0842 | 0.0982 | 0.0735 | -0.0003 | -0.0003 | 0.0016 | 0 | 0.0012 | 0.0008 | -0.0002 | 0.0004 | -0.0008 | -0.0006 | 0.0032 | -0.0081 | 0.0027 | -0.0034 | 0.0021 | 10.457 | 22.1902 | 31.5704 | 5 | -0.0056 | 0.0033 | -0.0012 | 0.0327 | -0.0428 | 0.0908 | -0.001 | 0.001 | 0.0005 | 0.0005 | 0.0008 | -0.0004 | -0.0008 | -0.0002 | 0.0002 | 0.005 | 0.0015 | -0.0085 | -0.0048 | -0.0015 | 0.0001 | 17.4041 | 16.3729 | 32.7817 | 6 | -0.0074 | 0.0022 | 0.1253 | 0.0165 | 0.027 | 0 | -0.0005 | 0.0012 | 0.001 | -0.0002 | 0.0009 | -0.0009 | -0.0024 | -0.0025 | -0.0004 | -0.0128 | 0.0027 | -0.0069 | 0.0021 | 0.0007 | -0.0004 | 6.2248 | 17.2439 | 21.3842 | 7 | 0.0003 | -0.0007 | 0.0054 | 0.0015 | 0.0161 | 0 | 0.0001 | -0.0013 | 0.0014 | 0.0009 | -0.0004 | 0.0006 | -0.0004 | -0.0002 | 0.0003 | 0.0008 | 0.0011 | -0.0056 | -0.0024 | -0.0018 | -0.0018 | 12.3044 | 23.2702 | 39.7971 | 8 | 0.0141 | 0.0294 | 0.0024 | 0.0311 | -0.0071 | 0 | -0.0011 | -0.0004 | 0.0024 | 0.0018 | 0.0008 | -0.0017 | -0.0017 | 0.0005 | 0.0002 | -0.0014 | 0.0002 | -0.0053 | -0.0017 | 0.0051 | -0.0002 | 12.4072 | 23.7321 | 23.5086 |
|
---|
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|15} | A1 - 15 | 2 | X-RAY DIFFRACTION | 2 | {A|16 - A|30} | A16 - 30 | 3 | X-RAY DIFFRACTION | 3 | {A|31 - A|45} | A31 - 45 | 4 | X-RAY DIFFRACTION | 4 | {A|46 - A|58} | A46 - 58 | 5 | X-RAY DIFFRACTION | 5 | {A|64 - A|80} | A64 - 80 | 6 | X-RAY DIFFRACTION | 6 | {A|81 - A|95} | A81 - 95 | 7 | X-RAY DIFFRACTION | 7 | {A|96 - A|110} | A96 - 110 | 8 | X-RAY DIFFRACTION | 8 | {A|111 - A|123} | A111 - 123 | | | | | | | | |
|
---|