ソフトウェア | 名称 | 分類 |
---|
MxCuBE | データ収集 | SHARP | 位相決定 | PHENIX | 精密化 | XDS | 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: 単波長異常分散 / 解像度: 2.202→47.818 Å / SU ML: 0.35 / σ(F): 0.02 / 位相誤差: 23.24 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2282 | 3254 | 5.06 % | RANDOM |
---|
Rwork | 0.189 | - | - | - |
---|
all | 0.2282 | 68944 | - | - |
---|
obs | 0.191 | 64277 | 92.45 % | - |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 61.632 Å2 / ksol: 0.362 e/Å3 |
---|
原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 4.152 Å2 | 0 Å2 | -0 Å2 |
---|
2- | - | 4.152 Å2 | 0 Å2 |
---|
3- | - | - | -8.304 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.202→47.818 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 6373 | 0 | 0 | 346 | 6719 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.007 | 6553 | X-RAY DIFFRACTION | f_angle_d1.078 | 8910 | X-RAY DIFFRACTION | f_dihedral_angle_d17.019 | 2368 | X-RAY DIFFRACTION | f_chiral_restr0.076 | 925 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1170 | | | | | |
|
---|
LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
---|
2.2025-2.2812 | 0.3485 | 269 | 0.2876 | 4612 | X-RAY DIFFRACTION | 72 | 2.2812-2.3725 | 0.3039 | 263 | 0.2486 | 5309 | X-RAY DIFFRACTION | 82 | 2.3725-2.4805 | 0.2735 | 307 | 0.2163 | 5759 | X-RAY DIFFRACTION | 89 | 2.4805-2.6113 | 0.2635 | 315 | 0.2074 | 6016 | X-RAY DIFFRACTION | 92 | 2.6113-2.7749 | 0.2801 | 324 | 0.2154 | 6234 | X-RAY DIFFRACTION | 95 | 2.7749-2.9891 | 0.2807 | 334 | 0.2303 | 6367 | X-RAY DIFFRACTION | 97 | 2.9891-3.2898 | 0.2621 | 360 | 0.2056 | 6435 | X-RAY DIFFRACTION | 98 | 3.2898-3.7657 | 0.1944 | 388 | 0.1649 | 6542 | X-RAY DIFFRACTION | 99 | 3.7657-4.7437 | 0.1786 | 334 | 0.1357 | 6717 | X-RAY DIFFRACTION | 100 | 4.7437-47.8297 | 0.1847 | 360 | 0.1658 | 7032 | X-RAY DIFFRACTION | 99 |
|
---|
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 | 1.8434 | -0.2916 | 1.0248 | 3.3919 | 0.7991 | 1.6724 | 0.2496 | 0.2294 | 0.0706 | -0.0521 | -0.2355 | 0.7897 | -0.4202 | -0.3022 | -0 | 0.3455 | 0.0978 | 0.1034 | 0.3542 | -0.0193 | 0.5435 | -28.8172 | -18.3047 | -5.5724 | 2 | 0.9586 | -0.7109 | -0.7059 | 1.1943 | -0.1533 | 0.7145 | 0.0354 | -0.1132 | -0.0873 | 0.2486 | -0.0858 | 0.2193 | 0.0117 | 0.1783 | 0.0001 | 0.276 | 0.0101 | 0.0874 | 0.2093 | 0.0121 | 0.2487 | -12.6421 | -29.0983 | -3.1312 | 3 | -0.0012 | -0.3327 | -0.0316 | 2.6262 | -0.8356 | 1.0923 | 0.0308 | 0.1182 | -0.009 | -0.2134 | -0.2154 | 0.0049 | 0.2228 | 0.1909 | 0 | 0.2314 | 0.1536 | 0.0664 | 0.2448 | 0.027 | 0.2173 | -4.8741 | -37.4172 | -20.1745 | 4 | 1.1679 | -0.5071 | -0.9998 | 1.9885 | 1.2868 | 2.3145 | 0.1284 | -0.1028 | -0.191 | 0.3874 | -0.2929 | 0.3473 | 0.1318 | 0.0748 | 0.0001 | 0.2482 | 0.0388 | 0.1247 | 0.1682 | 0.0215 | 0.2769 | -17.1314 | -32.5127 | -2.5314 | 5 | 0.1233 | -0.109 | 0.4334 | 1.3741 | -0.2662 | 0.3651 | -0.0898 | 0.0114 | 0.1032 | -0.429 | 0.0612 | 0.1469 | -0.0478 | 0.1024 | 0.0001 | 0.2735 | 0.0838 | 0.0363 | 0.3302 | 0.1195 | 0.24 | -4.3248 | -21.9285 | -27.3478 | 6 | -0.0057 | -0.2486 | 0.3014 | 0.3138 | -0.3372 | 0.2137 | -0.4141 | 0.2861 | 0.0608 | -0.1547 | 0.1868 | 0.2264 | -0.2336 | 0.638 | 0.0001 | 0.3565 | 0.0698 | -0.0572 | 0.2801 | 0.0682 | 0.3 | -5.6428 | -3.2664 | -19.6924 | 7 | 1.8347 | -0.8835 | 0.4494 | 0.6929 | -0.2973 | 1.0324 | -0.2921 | 1.5931 | 0.0155 | -0.836 | 0.2187 | -0.1206 | 0.0446 | -0.3055 | 0 | 0.7794 | -0.4039 | 0.1359 | 1.0982 | 0.0149 | 0.41 | -42.0163 | -49.9482 | -29.7689 | 8 | 2.7939 | 0.5971 | -1.2153 | 0.876 | 0.6765 | 0.6185 | -0.2243 | -0.1154 | -0.5415 | -0.0207 | -0.0807 | -0.1066 | -0.1514 | 0.0646 | 0.0001 | 0.3701 | -0.175 | -0.0033 | 0.3279 | 0.091 | 0.3755 | -46.4628 | -54.6703 | -1.209 | 9 | 2.2412 | 0.2329 | -1.3075 | 1.2903 | -1.8632 | 1.8868 | 0.0474 | 0.3128 | 0.1689 | 0.0201 | 0.2225 | 0.076 | 0.0175 | 0.1405 | -0.0001 | 0.3971 | -0.1851 | -0.034 | 0.2969 | 0.132 | 0.3156 | -57.8999 | -47.292 | -1.3759 | 10 | 3.612 | -0.2054 | -2.1287 | 1.7197 | -0.7304 | 1.0277 | -0.0095 | -0.1803 | 0.2918 | -0.054 | -0.0969 | -0.1305 | 0.1202 | 0.21 | -0 | 0.4219 | -0.1912 | -0.0096 | 0.4084 | 0.1312 | 0.4405 | -40.3587 | -47.6639 | -2.6544 | 11 | 1.4096 | 0.637 | -0.0151 | 1.0199 | 0.2003 | 1 | -0.3829 | 0.6943 | -0.8249 | -0.2242 | 0.0732 | -0.2726 | 0.2927 | -0.035 | -0.0002 | 0.5486 | -0.1348 | 0.2026 | 0.6744 | -0.1321 | 0.5651 | -38.354 | -57.4773 | -19.6781 | 12 | 0.7451 | -0.5711 | 0.9023 | 1.0121 | -0.6402 | 0.6934 | -0.1956 | 0.61 | 0.5753 | -0.2525 | 0.2305 | 0.2971 | -0.2071 | -0.2934 | -0.0002 | 0.5111 | -0.2158 | -0.1259 | 0.6164 | 0.3123 | 0.5119 | -66.913 | -43.4578 | -14.1332 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | (chain A and resid 27:107)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 108:154)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 155:270)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 271:371)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 372:408)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 409:423)7 | X-RAY DIFFRACTION | 7 | (chain B and resid 28:128)8 | X-RAY DIFFRACTION | 8 | (chain B and resid 129:174)9 | X-RAY DIFFRACTION | 9 | (chain B and resid 175:244)10 | X-RAY DIFFRACTION | 10 | (chain B and resid 245:306)11 | X-RAY DIFFRACTION | 11 | (chain B and resid 307:371)12 | X-RAY DIFFRACTION | 12 | (chain B and resid 372:422) | | | | | | | | | | | |
|
---|