ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | REFMAC | 5.2.0019精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | SBC-Collect | | データ収集 | | HKL-3000 | | データ削減 | | SHELXD | | 位相決定 | | MLPHARE | | 位相決定 | | 直接法 | | 位相決定 | | SOLVE | | 位相決定 | | RESOLVE | | 位相決定 | | HKL-3000 | | 位相決定 | | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.8→44.8 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.963 / Occupancy max: 1 / Occupancy min: 0.35 / SU B: 4.918 / SU ML: 0.077 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.123 / ESU R Free: 0.107 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.19 | 1549 | 5 % | RANDOM |
---|
Rwork | 0.172 | - | - | - |
---|
all | 0.173 | 30799 | - | - |
---|
obs | 0.173 | 30799 | 98.61 % | - |
---|
|
---|
溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
---|
原子変位パラメータ | Biso max: 58.77 Å2 / Biso mean: 31.352 Å2 / Biso min: 20.56 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.03 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 1.21 Å2 | 0 Å2 |
---|
3- | - | - | -1.23 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.8→44.8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2475 | 0 | 14 | 199 | 2688 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.017 | 0.022 | 2612 | X-RAY DIFFRACTION | r_angle_refined_deg1.607 | 1.942 | 3522 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.331 | 5 | 312 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.653 | 24.014 | 142 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.695 | 15 | 491 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.587 | 15 | 17 | X-RAY DIFFRACTION | r_chiral_restr0.119 | 0.2 | 376 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 1981 | X-RAY DIFFRACTION | r_nbd_refined0.204 | 0.2 | 1189 | X-RAY DIFFRACTION | r_nbtor_refined0.31 | 0.2 | 1797 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.142 | 0.2 | 163 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.347 | 0.2 | 23 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.174 | 0.2 | 12 | X-RAY DIFFRACTION | r_mcbond_it0.967 | 1.5 | 1553 | X-RAY DIFFRACTION | r_mcangle_it1.492 | 2 | 2423 | X-RAY DIFFRACTION | r_scbond_it2.559 | 3 | 1216 | X-RAY DIFFRACTION | r_scangle_it3.805 | 4.5 | 1089 | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.799→1.846 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.292 | 84 | - |
---|
Rwork | 0.24 | 1873 | - |
---|
all | - | 1957 | - |
---|
obs | - | 1957 | 86.33 % |
---|
|
---|
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 | 4.8006 | 4.3605 | -3.3426 | 4.727 | -5.9425 | 13.3505 | -0.0432 | 0.1365 | 0.2961 | -0.0129 | 0.1258 | 0.5176 | -0.2882 | -0.4722 | -0.0826 | -0.1098 | -0.0382 | -0.0191 | 0.044 | 0.0153 | -0.043 | 2.8614 | 76.8081 | 11.1426 | 2 | 0.8751 | -0.5371 | -0.9314 | 3.5897 | 0.5944 | 3.9711 | -0.0099 | -0.0921 | 0.1467 | 0.0868 | 0.1248 | 0.4373 | -0.3937 | -0.0761 | -0.115 | -0.1253 | 0.0746 | 0.0117 | 0.0049 | 0.0335 | -0.0401 | 3.2532 | 86.8325 | 12.4337 | 3 | 6.6846 | 2.1298 | 4.1673 | 1.787 | 0.1452 | 3.8596 | -0.159 | 0.3223 | 0.4338 | -0.1006 | 0.0646 | -0.074 | -0.2434 | -0.0392 | 0.0943 | -0.0313 | 0.0204 | -0.0222 | -0.0103 | 0.0589 | -0.1026 | 17.7419 | 91.6713 | -4.0639 | 4 | 0.9728 | 0.2143 | 0.2473 | 0.0557 | 0.1478 | 1.0867 | -0.0159 | 0.16 | 0.113 | -0.0538 | 0.0093 | 0.0093 | -0.0156 | -0.0639 | 0.0066 | -0.0628 | 0.0039 | -0.0077 | -0.0626 | 0.0097 | -0.0573 | 20.1143 | 86.9775 | 3.2447 | 5 | 1.7978 | -0.5222 | -2.376 | 2.0211 | -0.4946 | 4.4166 | 0.1788 | -0.291 | -0.0052 | -0.158 | -0.1969 | -0.1889 | -0.0569 | 0.3215 | 0.0182 | -0.0354 | 0.0115 | 0.0101 | -0.0585 | 0.0252 | -0.0803 | 25.2637 | 81.7073 | -0.5398 | 6 | 1.4228 | -0.6056 | -1.4734 | 1.3914 | 1.1214 | 3.8856 | -0.0636 | -0.1068 | 0.0343 | 0.0518 | 0.0213 | -0.1452 | 0.0098 | 0.181 | 0.0423 | -0.0641 | -0.0087 | -0.0231 | -0.078 | 0.0058 | -0.0546 | 25.85 | 87.8668 | 10.2585 | 7 | 1.415 | 0.0928 | -0.2142 | 0.445 | -1.3621 | 4.1731 | 0.0949 | 0.146 | 0.1101 | 0.0204 | 0.0784 | -0.0011 | -0.1444 | -0.2199 | -0.1733 | -0.0669 | 0.0205 | -0.0147 | -0.0662 | 0.0116 | -0.0894 | 14.1995 | 87.4619 | 3.0118 | 8 | 1.7458 | 1.1357 | -0.7504 | 7.0926 | -1.6716 | 1.9145 | 0.0395 | -0.1365 | 0.0754 | 0.2181 | 0.0264 | 0.1595 | -0.2402 | -0.3041 | -0.066 | -0.062 | 0.0467 | 0.006 | -0.0006 | -0.0136 | -0.092 | 9.9262 | 82.9384 | 20.465 | 9 | 0.0343 | -0.0721 | 0.1188 | 0.1513 | -0.2496 | 0.4116 | -0.11 | 0.0843 | 0.1071 | -0.0348 | 0.0992 | -0.0128 | 0.1315 | -0.0522 | 0.0109 | -0.0374 | -0.0002 | -0.0035 | -0.0351 | -0.006 | -0.0802 | 21.1425 | 71.9279 | 10.5482 | 10 | 74.2221 | 32.7587 | 0.2181 | 14.8934 | -4.7155 | 53.2299 | 1.3748 | 1.7978 | -2.7946 | -1.2225 | -0.4926 | -0.7762 | 0.7518 | -1.2085 | -0.8822 | 0.3997 | 0.1081 | -0.0883 | 0.5033 | -0.0315 | 0.2128 | 33.0578 | 66.9872 | -1.6532 | 11 | 8.1551 | -2.0425 | -2.4137 | 8.6366 | 1.5417 | 4.2339 | -0.1247 | -0.3791 | -0.336 | 0.7001 | 0.1053 | -0.4267 | 0.3404 | 0.1537 | 0.0194 | 0.0066 | -0.0393 | -0.019 | -0.0072 | -0.0109 | -0.0846 | 25.2214 | 71.967 | 33.6561 | 12 | 2.0279 | -2.7877 | 0.5819 | 15.563 | 0.3052 | 0.2711 | 0.0419 | -0.1645 | 0.0201 | 0.0617 | 0.1009 | -0.2147 | 0.1541 | -0.4297 | -0.1428 | 0.0342 | 0.0016 | 0.0486 | -0.0272 | -0.0011 | -0.1452 | 16.6671 | 68.8482 | 36.5344 | 13 | 9.5376 | -3.1258 | -2.0074 | 2.7576 | -0.4657 | 2.8384 | -0.2526 | -0.2891 | -0.1736 | 0.0688 | -0.0422 | -0.2319 | 0.2194 | 0.1278 | 0.2947 | -0.0556 | 0.0073 | 0.0044 | -0.0901 | 0.0458 | -0.0386 | 31.0964 | 59.4992 | 29.0825 | 14 | 11.4831 | 3.1212 | 8.8953 | 3.2756 | 3.0814 | 8.9614 | 0.1781 | -0.2114 | -0.5459 | -0.1035 | -0.1049 | -0.3049 | 0.3986 | 0.2095 | -0.0733 | -0.0886 | 0.05 | 0.0431 | -0.0876 | 0.0261 | -0.006 | 36.4817 | 56.9765 | 16.3553 | 15 | 1.046 | 0.1962 | -0.8771 | 0.4032 | -0.0079 | 2.0915 | 0.0253 | -0.051 | -0.1236 | -0.0434 | -0.0734 | -0.1329 | 0.0773 | 0.1617 | 0.0481 | -0.073 | 0.0194 | 0.0275 | -0.059 | 0.0106 | -0.049 | 35.2954 | 64.3184 | 14.1116 | 16 | 2.1482 | 0.8305 | -0.3605 | 1.8662 | 1.099 | 2.5802 | -0.0095 | 0.1113 | -0.0119 | -0.2272 | -0.1654 | 0.0133 | -0.0732 | -0.0967 | 0.175 | -0.0534 | 0.0018 | 0.0059 | -0.0793 | -0.0001 | -0.0795 | 28.3326 | 63.8154 | 15.1914 | 17 | 8.2149 | 0.5879 | 0.2007 | 0.043 | -0.0234 | 1.6185 | -0.069 | -0.0287 | -0.055 | 0.0282 | -0.0326 | -0.0649 | 0.1313 | -0.0502 | 0.1016 | -0.0724 | -0.016 | -0.0036 | -0.0914 | 0.032 | -0.0572 | 26.44 | 62.0915 | 24.6371 | 18 | 6.3032 | -3.9587 | -1.4404 | 10.7256 | 7.312 | 5.3119 | -0.1173 | -0.1014 | -0.4646 | 0.7676 | -0.1468 | 0.4876 | 0.4796 | -0.2221 | 0.2641 | -0.0608 | -0.0756 | 0.0461 | 0.0428 | 0.032 | -0.0709 | 12.2165 | 64.9059 | 27.427 | 19 | 0.913 | 0.4483 | -0.2725 | 0.5348 | -0.5744 | 0.9968 | -0.0701 | -0.0837 | -0.0005 | -0.008 | -0.0495 | -0.0571 | 0.0212 | -0.0161 | 0.1196 | -0.0571 | 0.0137 | -0.0081 | -0.0675 | 0.0131 | -0.0627 | 22.2492 | 76.0932 | 18.5457 | 20 | 28.4149 | -0.1243 | -7.5577 | 13.3913 | -9.9557 | 27.8729 | -0.2987 | 0.6194 | 0.4052 | -0.7578 | 0.18 | -1.5409 | -0.4388 | 1.9046 | 0.1187 | 0.053 | -0.0409 | 0.0214 | 0.1889 | 0.0747 | 0.1622 | 35.8071 | 79.8591 | 3.9307 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | AA1 - 16 | 4 - 19 | 2 | X-RAY DIFFRACTION | 2 | AA17 - 30 | 20 - 33 | 3 | X-RAY DIFFRACTION | 3 | AA31 - 40 | 34 - 43 | 4 | X-RAY DIFFRACTION | 4 | AA41 - 60 | 44 - 63 | 5 | X-RAY DIFFRACTION | 5 | AA61 - 79 | 64 - 82 | 6 | X-RAY DIFFRACTION | 6 | AA80 - 95 | 83 - 98 | 7 | X-RAY DIFFRACTION | 7 | AA96 - 109 | 99 - 112 | 8 | X-RAY DIFFRACTION | 8 | AA110 - 123 | 113 - 126 | 9 | X-RAY DIFFRACTION | 9 | AA124 - 141 | 127 - 144 | 10 | X-RAY DIFFRACTION | 10 | AA142 - 146 | 145 - 149 | 11 | X-RAY DIFFRACTION | 11 | BB-2 - 13 | 1 - 16 | 12 | X-RAY DIFFRACTION | 12 | BB14 - 25 | 17 - 28 | 13 | X-RAY DIFFRACTION | 13 | BB26 - 33 | 29 - 36 | 14 | X-RAY DIFFRACTION | 14 | BB34 - 43 | 37 - 46 | 15 | X-RAY DIFFRACTION | 15 | BB44 - 74 | 47 - 77 | 16 | X-RAY DIFFRACTION | 16 | BB75 - 98 | 78 - 101 | 17 | X-RAY DIFFRACTION | 17 | BB99 - 112 | 102 - 115 | 18 | X-RAY DIFFRACTION | 18 | BB113 - 118 | 116 - 121 | 19 | X-RAY DIFFRACTION | 19 | BB119 - 139 | 122 - 142 | 20 | X-RAY DIFFRACTION | 20 | BB140 - 145 | 143 - 148 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|