ソフトウェア | 名称 | バージョン | 分類 |
---|
MOLREP | | 位相決定 | BUSTER | 2.11.2精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 4HEK 解像度: 1.7→44.1 Å / Cor.coef. Fo:Fc: 0.9235 / Cor.coef. Fo:Fc free: 0.895 / SU R Cruickshank DPI: 0.135 / 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 | 0.2512 | 1201 | 5.11 % | RANDOM |
---|
Rwork | 0.2054 | - | - | - |
---|
all | 0.2078 | - | - | - |
---|
obs | 0.2078 | 23496 | 94.65 % | - |
---|
|
---|
原子変位パラメータ | Biso mean: 23.58 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -5.7894 Å2 | 0 Å2 | -3.3774 Å2 |
---|
2- | - | 7.3978 Å2 | 0 Å2 |
---|
3- | - | - | -1.6084 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.221 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.7→44.1 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1930 | 0 | 0 | 211 | 2141 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
---|
X-RAY DIFFRACTION | t_bond_d0.01 | 1985 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.02 | 2695 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d0 | 635 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_trig_c_planes0 | 39 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes0 | 305 | HARMONIC5 | X-RAY DIFFRACTION | t_it0 | 1985 | HARMONIC20 | X-RAY DIFFRACTION | t_omega_torsion3.7 | | | | X-RAY DIFFRACTION | t_other_torsion15.39 | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion0 | 237 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_ideal_dist_contact0 | 2402 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.7→1.78 Å / Total num. of bins used: 12
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2543 | 133 | 4.85 % |
---|
Rwork | 0.2397 | 2609 | - |
---|
all | 0.2404 | 2742 | - |
---|
obs | - | - | 94.65 % |
---|
|
---|
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 | -0.3575 | -0.164 | 0.1522 | 0.0133 | 0.0543 | 1.1808 | 0.0054 | -0.0036 | -0.0067 | 0.0261 | -0.0052 | -0.0097 | -0.0031 | -0.0054 | -0.0002 | 0.0036 | 0.036 | 0.0456 | -0.0165 | 0.0344 | 0.0187 | 4.9725 | -5.928 | 11.4917 | 2 | -0.8678 | 0.5536 | 0.9498 | 1.2806 | -0.1813 | 1.6291 | 0.0063 | -0.008 | -0.0104 | 0.07 | 0.0154 | 0.0387 | 0.0092 | 0.045 | -0.0216 | -0.0555 | 0.0041 | 0.0123 | -0.0022 | -0.0112 | 0.0095 | 0.4213 | 2.3179 | 9.4366 | 3 | 0.9787 | -0.015 | -0.5211 | 0.4251 | -0.2197 | 0.1142 | 0.0086 | 0.0202 | -0.0466 | -0.0091 | -0.0497 | 0.0312 | -0.0004 | 0.0187 | 0.0411 | -0.0486 | 0.006 | 0.0152 | -0.0294 | -0.0016 | 0.0672 | 0.7031 | -4.9083 | -1.1578 | 4 | 0.783 | -0.8569 | -0.6861 | 0.4491 | 0.5259 | -0.1668 | -0.0073 | -0.0004 | 0.012 | -0.069 | 0.0026 | -0.0462 | -0.0034 | 0.0426 | 0.0047 | -0.0536 | -0.0079 | 0.0192 | 0.0048 | 0.0056 | 0.0429 | 4.5429 | 6.4546 | -2.0656 | 5 | -0.1591 | 0.4099 | 0.1711 | 0.9978 | -0.4609 | 0.229 | -0.0054 | -0.0174 | 0.0119 | 0.0432 | 0.0258 | 0.0053 | -0.0036 | 0.0309 | -0.0204 | -0.0309 | 0.0289 | 0.0307 | 0.0134 | -0.0082 | 0.023 | 5.4902 | 6.107 | 10.419 | 6 | 0.6065 | -0.2409 | -0.0125 | 0.4556 | -0.124 | -0.1875 | -0.01 | 0.0037 | -0.014 | -0.0241 | -0.0263 | 0.0205 | 0.0016 | 0.0074 | 0.0362 | -0.0528 | 0.0004 | -0.0029 | -0.0418 | -0.0079 | 0.0816 | -8.2679 | 0.6612 | -0.4102 | 7 | 0.0254 | 0.0938 | 0.1528 | 0.4194 | 0.1035 | 0.2739 | -0.0047 | -0.0044 | 0.0056 | 0.0144 | -0.018 | 0.0019 | -0.0049 | -0.0085 | 0.0227 | -0.0706 | -0.0271 | 0.0032 | 0.0369 | 0.0335 | 0.0539 | 14.4585 | -4.2327 | 3.2439 | 8 | 0.5098 | 0.6634 | 0.0101 | 0 | -0.6113 | -0.0901 | -0.034 | -0.0065 | 0.0051 | -0.0193 | 0.0184 | -0.0193 | 0.0262 | 0.0074 | 0.0155 | -0.0765 | -0.006 | 0.0214 | -0.0218 | 0.0108 | 0.092 | 11.7813 | -4.7914 | -2.1408 | 9 | 0.089 | 0.0365 | -0.0087 | 0.2429 | -0.3099 | -0.0349 | -0.0049 | -0.001 | 0.0014 | -0.0236 | -0.0036 | 0.0118 | -0.0043 | 0.0139 | 0.0084 | -0.0364 | -0.0029 | 0.0302 | 0.0183 | 0.0129 | 0.0095 | -0.1849 | -8.1693 | 6.3586 | 10 | 0.2963 | 0.4757 | -0.0164 | 1.086 | 0.2228 | -0.1026 | 0.0029 | -0.0088 | 0.0024 | -0.0065 | 0.0018 | -0.0233 | -0.007 | 0.021 | -0.0047 | -0.1275 | -0.0094 | 0.0246 | 0.0096 | 0.0165 | 0.1182 | -24.2353 | 0.727 | -0.2024 | 11 | 0.2939 | 0.0043 | -0.2553 | 0.0003 | 0.2355 | -0.0333 | -0.0055 | -0.002 | 0.0048 | 0.0068 | 0.0042 | -0.0194 | 0.001 | -0.0007 | 0.0012 | 0.0025 | -0.0377 | 0.0522 | -0.0159 | -0.0031 | 0.0188 | -1.1215 | -5.1725 | 19.7207 | 12 | 0.5851 | -0.7016 | -0.5008 | 0.9913 | 0.6942 | -0.1689 | 0.0174 | -0.009 | -0.0034 | -0.0535 | -0.0423 | -0.015 | -0.0347 | 0.0197 | 0.0249 | 0.0037 | 0.0004 | 0.0178 | -0.0327 | 0.0104 | 0.0073 | -9.0298 | -12.8333 | 13.9141 | 13 | 0.0737 | 0.7326 | -0.1261 | 0.2307 | 1.1047 | 0.4085 | -0.0168 | -0.0119 | 0.0187 | 0.0278 | 0.0107 | -0.0033 | 0.0159 | 0.0467 | 0.0061 | -0.0508 | -0.0013 | 0.0268 | -0.019 | 0.0078 | 0.0514 | -4.339 | -8.5086 | 27.2356 | 14 | -0.2029 | -0.6308 | 0.0821 | 0.2929 | 0.0945 | 0.4089 | -0.0092 | 0.0004 | 0.0206 | -0.0083 | -0.0061 | 0.0113 | -0.0102 | -0.013 | 0.0153 | 0.0315 | -0.0036 | 0.0449 | -0.0124 | -0.0329 | -0.0154 | -18.2389 | -3.7943 | 24.0558 | 15 | -0.2059 | -0.0234 | 0.2676 | 0.0959 | 0.2986 | 0.3459 | -0.0148 | -0.0124 | -0.0171 | 0.0631 | 0.0045 | -0.0154 | 0.0307 | -0.0158 | 0.0103 | 0.0545 | -0.0025 | 0.0682 | -0.0146 | 0.0051 | -0.0353 | -10.2085 | -16.4085 | 30.8198 | 16 | -0.1827 | -0.2433 | 0.2678 | 0.895 | 0.7052 | 0.3394 | -0.0179 | -0.0033 | 0.0114 | 0.0241 | 0.0153 | -0.0621 | 0.0202 | 0.0142 | 0.0026 | -0.0119 | 0.0016 | 0.0352 | -0.0178 | 0.0041 | 0.0266 | -5.2131 | -16.9982 | 22.2885 | 17 | -0.3241 | 0.5322 | 0.268 | 0.146 | 0.2761 | 0.6163 | 0.0144 | -0.0009 | -0.0286 | -0.0164 | -0.0233 | 0.0318 | -0.0141 | 0.0317 | 0.0089 | 0.0067 | 0.0048 | 0.0409 | -0.0334 | -0.0067 | 0.0309 | -15.8944 | -10.1511 | 17.5284 | 18 | 0.0666 | -0.1052 | -0.001 | 0.056 | -0.0638 | 0.0262 | 0.0029 | -0.001 | 0.0056 | 0.0072 | -0.0067 | 0.0016 | -0.0094 | 0.0075 | 0.0038 | -0.0049 | 0.0269 | -0.0037 | -0.0099 | 0.0091 | 0.0121 | -4.015 | -7.7976 | 36.4195 | 19 | -0.0281 | 0.2387 | 0.0625 | 0 | -0.0389 | 0.3634 | 0.0154 | -0.0042 | -0.0139 | 0.0072 | 0.0071 | 0.003 | -0.0019 | 0.0066 | -0.0225 | 0.0597 | -0.0277 | 0.0461 | -0.0342 | -0.016 | -0.0171 | -9.7364 | -4.2706 | 33.5518 | 20 | -0.0353 | -0.1664 | 0.0218 | 1.009 | -0.213 | 0.0417 | 0.019 | -0.0227 | -0.0206 | -0.0484 | 0.0048 | 0.0693 | 0.0042 | 0.0314 | -0.0238 | -0.0116 | -0.0006 | 0.0196 | 0.0025 | -0.0077 | 0.0003 | -9.6288 | -4.0087 | 18.1983 |
|
---|
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 - 9} | A1 - 9 | 2 | X-RAY DIFFRACTION | 2 | {A|10 - 31} | A10 - 31 | 3 | X-RAY DIFFRACTION | 3 | {A|32 - 46} | A32 - 46 | 4 | X-RAY DIFFRACTION | 4 | {A|47 - 70} | A47 - 70 | 5 | X-RAY DIFFRACTION | 5 | {A|71 - 83} | A71 - 83 | 6 | X-RAY DIFFRACTION | 6 | {A|84 - 95} | A84 - 95 | 7 | X-RAY DIFFRACTION | 7 | {A|96 - 101} | A96 - 101 | 8 | X-RAY DIFFRACTION | 8 | {A|102 - 113} | A102 - 113 | 9 | X-RAY DIFFRACTION | 9 | {A|114 - 119} | A114 - 119 | 10 | X-RAY DIFFRACTION | 10 | {A|120 - 130} | A120 - 130 | 11 | X-RAY DIFFRACTION | 11 | {B|2 - 9} | B2 - 9 | 12 | X-RAY DIFFRACTION | 12 | {B|10 - 26} | B10 - 26 | 13 | X-RAY DIFFRACTION | 13 | {B|27 - 40} | B27 - 40 | 14 | X-RAY DIFFRACTION | 14 | {B|41 - 48} | B41 - 48 | 15 | X-RAY DIFFRACTION | 15 | {B|49 - 64} | B49 - 64 | 16 | X-RAY DIFFRACTION | 16 | {B|65 - 83} | B65 - 83 | 17 | X-RAY DIFFRACTION | 17 | {B|84 - 97} | B84 - 97 | 18 | X-RAY DIFFRACTION | 18 | {B|98 - 104} | B98 - 104 | 19 | X-RAY DIFFRACTION | 19 | {B|105 - 112} | B105 - 112 | 20 | X-RAY DIFFRACTION | 20 | {B|113 - 123} | B113 - 123 | | | | | | | | | | | | | | | | | | | | |
|
---|