ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.19_4092精密化 | Blu-Ice | | データ収集 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | PHENIX | 1.19_4092モデル構築 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.73→47.1 Å / SU ML: 0.1884 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 19.2066 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1992 | 3390 | 5.05 % |
---|
Rwork | 0.1669 | 63778 | - |
---|
obs | 0.1685 | 67168 | 98.6 % |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso mean: 21.98 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.73→47.1 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 4805 | 0 | 36 | 855 | 5696 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0037 | 4964 | X-RAY DIFFRACTION | f_angle_d0.682 | 6730 | X-RAY DIFFRACTION | f_chiral_restr0.0452 | 753 | X-RAY DIFFRACTION | f_plane_restr0.0064 | 878 | X-RAY DIFFRACTION | f_dihedral_angle_d12.1404 | 1807 | | | | | |
|
---|
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 (%) |
---|
1.73-1.75 | 0.2506 | 136 | 0.2181 | 2494 | X-RAY DIFFRACTION | 94.13 | 1.75-1.78 | 0.229 | 143 | 0.1982 | 2566 | X-RAY DIFFRACTION | 97.2 | 1.78-1.81 | 0.2308 | 146 | 0.1953 | 2635 | X-RAY DIFFRACTION | 99.57 | 1.81-1.84 | 0.219 | 144 | 0.1856 | 2690 | X-RAY DIFFRACTION | 99.86 | 1.84-1.87 | 0.2169 | 127 | 0.1789 | 2639 | X-RAY DIFFRACTION | 99.93 | 1.87-1.9 | 0.2525 | 130 | 0.1895 | 2634 | X-RAY DIFFRACTION | 97.88 | 1.9-1.94 | 0.2891 | 117 | 0.2566 | 2434 | X-RAY DIFFRACTION | 90.36 | 1.94-1.98 | 0.2304 | 126 | 0.1731 | 2651 | X-RAY DIFFRACTION | 99.86 | 1.98-2.02 | 0.2082 | 133 | 0.1729 | 2643 | X-RAY DIFFRACTION | 99.32 | 2.02-2.07 | 0.2149 | 145 | 0.1664 | 2666 | X-RAY DIFFRACTION | 98.74 | 2.07-2.12 | 0.2046 | 129 | 0.1663 | 2655 | X-RAY DIFFRACTION | 99.64 | 2.12-2.18 | 0.1899 | 125 | 0.1729 | 2679 | X-RAY DIFFRACTION | 99.82 | 2.18-2.24 | 0.2396 | 140 | 0.1771 | 2642 | X-RAY DIFFRACTION | 97.55 | 2.24-2.32 | 0.2195 | 145 | 0.184 | 2607 | X-RAY DIFFRACTION | 97.38 | 2.32-2.4 | 0.2231 | 143 | 0.1659 | 2647 | X-RAY DIFFRACTION | 99.39 | 2.4-2.5 | 0.2026 | 148 | 0.1632 | 2646 | X-RAY DIFFRACTION | 98.94 | 2.5-2.61 | 0.1778 | 137 | 0.1621 | 2692 | X-RAY DIFFRACTION | 99.51 | 2.61-2.75 | 0.2157 | 139 | 0.1698 | 2703 | X-RAY DIFFRACTION | 99.86 | 2.75-2.92 | 0.2003 | 130 | 0.1686 | 2701 | X-RAY DIFFRACTION | 99.89 | 2.92-3.14 | 0.1984 | 186 | 0.1596 | 2667 | X-RAY DIFFRACTION | 99.23 | 3.14-3.46 | 0.1792 | 167 | 0.1542 | 2684 | X-RAY DIFFRACTION | 99.34 | 3.46-3.96 | 0.1604 | 146 | 0.1401 | 2736 | X-RAY DIFFRACTION | 99.9 | 3.96-4.99 | 0.1571 | 157 | 0.1388 | 2759 | X-RAY DIFFRACTION | 99.42 | 4.99-47.1 | 0.2125 | 151 | 0.1812 | 2908 | X-RAY DIFFRACTION | 99.58 |
|
---|
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 | 8.39104985168 | -2.22627274048 | 1.23318862556 | 2.50275135949 | -0.392619159864 | 1.64501349291 | 0.122488265242 | 0.131479839309 | 0.131999756457 | -0.192727924819 | -0.138524290304 | -0.26948671591 | 0.120423529893 | 0.0748085356901 | -0.0218036849044 | 0.108648825944 | -0.0270625336125 | 0.0458716609545 | 0.149731477101 | 0.0203035441352 | 0.129943002528 | 7.25614913136 | 35.564124104 | -21.2100705352 | 2 | 1.70749127832 | 0.438277332112 | -0.139778904841 | 1.45582366273 | -0.196621009889 | 1.91874740022 | -0.0733441098827 | 0.0763847735119 | 0.0302879396632 | -0.120981647185 | 0.108947943349 | 0.265570883522 | 0.0292197804976 | -0.550757732572 | -0.0169598784376 | 0.0807832670322 | 0.0103410151738 | -0.00252456346174 | 0.239623594077 | -0.00393931434887 | 0.163508253634 | -7.9376949686 | 43.2091281241 | -28.1461289386 | 3 | 1.42413525137 | -1.24356656043 | 0.136061041247 | 5.19827593027 | -4.65563090044 | 5.19081476777 | 0.0172569833563 | -0.0571739657859 | 0.101435766488 | 0.280894589236 | 0.0891655688593 | 0.219826335145 | -0.142163622101 | -0.100390004286 | -0.069440984115 | 0.0991991807718 | -0.0282740269952 | 0.0444910921064 | 0.122542316306 | -0.0412676133158 | 0.12460978818 | 1.22605970663 | 27.2229042835 | -5.32245986861 | 4 | 6.17945765463 | 2.48661663428 | 1.39032834062 | 5.76009415273 | 3.80567533332 | 3.40002500886 | 0.263222106157 | -0.430734044002 | 0.745867689229 | 0.068116323708 | -0.307606733468 | 0.314950046378 | -0.94145681012 | -0.494378754772 | 0.100120281405 | 0.34868873887 | 0.0568716589552 | 0.043380017121 | 0.213356552907 | 0.0305673326743 | 0.207129122977 | -13.3252743813 | 16.7976926345 | -28.903802518 | 5 | 2.05653324195 | -0.353964678859 | 0.0561261418307 | 1.29356810616 | 0.0808423030022 | 3.11230900955 | 0.0819670496049 | 0.0362080991467 | 0.110478221486 | -0.0420859842199 | -0.0453304920209 | 0.0909825827735 | -0.0265738128438 | -0.425758066591 | -0.0328925892345 | 0.0769439496201 | -0.0291691565528 | 0.00781579693683 | 0.133210951124 | -0.00411664555796 | 0.116141209147 | -23.7218595307 | 10.059939362 | -20.8610357829 | 6 | 2.006608011 | 1.60464406215 | 0.345151388856 | 2.20803823808 | 0.821843950994 | 0.856766855237 | 0.0656037521532 | -0.0226157287312 | -0.0931042015477 | 0.00206062002927 | -0.00631263457492 | -0.0645890040028 | 0.174146439403 | 0.0225992894919 | -0.0388850233034 | 0.110518267084 | -0.00201777515572 | -0.0151358636999 | 0.0803633042341 | 0.00399164819876 | 0.0782881177536 | -4.49092620805 | 8.41196908989 | -15.255292169 | 7 | 2.94818779686 | 3.13369053425 | -1.70770067117 | 5.82148475592 | -3.90691633911 | 2.77166739107 | 0.0156791385211 | 0.126308218719 | -0.335816036009 | -0.0915439986297 | -0.0285960543317 | -0.174895327155 | 0.29454330852 | 0.0987407953405 | -0.0152798957532 | 0.162465684028 | 0.0161502921329 | -0.0157884184155 | 0.0751561397729 | -0.0265858528369 | 0.116313007114 | -5.84682563775 | 3.06303050471 | -24.6005382298 | 8 | 8.14176762962 | -1.48796195498 | 7.45235260987 | 1.92203371682 | -1.67247431214 | 8.12333702054 | 0.0571313334951 | 0.143702333293 | -0.00279144233515 | -0.269149434144 | -0.0510033631541 | 0.0899719329537 | 0.306252674535 | 0.0606411614877 | -0.0147652228715 | 0.105917412851 | -0.0213314278632 | 0.0437887286164 | 0.0794788094489 | -0.0148874601604 | 0.155781118424 | 4.27004477882 | 29.9805651826 | -20.3785027812 | 9 | 1.47567405763 | 0.00783837191049 | -0.0412676708431 | 0.992992761701 | 0.0734293289514 | 1.62788414604 | 0.00740400107798 | 0.0327059671478 | -0.0375748652395 | -0.0339325002135 | -0.0290320101118 | -0.279515974091 | 0.0904518844708 | 0.174354658123 | 0.0267911216778 | 0.0652648369327 | 0.0143202462163 | 0.0137357635915 | 0.129018235891 | -0.0153648729221 | 0.141814863566 | 17.8520902201 | 23.0521157923 | -10.2582024144 | 10 | 2.32496933389 | -0.777647286067 | 0.068189129655 | 3.96996002933 | 0.449343986904 | 0.947086725775 | -0.0058289496581 | -0.304169783593 | -0.0571685466817 | 0.408830745464 | -0.0503247180422 | 0.197202443046 | -0.154239548235 | -0.420427702422 | 0.0420109972322 | 0.15052560261 | 0.0215510516805 | 0.0498485530088 | 0.186890675114 | -0.00243523259464 | 0.104679480086 | 0.399171535474 | 46.9738086699 | -10.5452322107 | 11 | 4.30944132304 | 3.46303110856 | -4.11296211454 | 4.64154249952 | -5.3945247492 | 9.85030036063 | 0.240912580311 | -0.350190995189 | -0.248784728685 | 0.412099417547 | -0.0950785010718 | -0.0460797018207 | -0.00846258060934 | 0.119641313784 | 0.0157731329779 | 0.298437732256 | 0.0454150360242 | -0.0733814437051 | 0.236832502811 | -0.0243003978127 | 0.341587970444 | 24.5239887244 | 44.0694130694 | -14.3548404341 | 12 | 3.64879471938 | 0.447792947886 | -0.0347468157542 | 2.54105755075 | 0.207434374746 | 2.70133617436 | 0.0648595022981 | -0.307133303308 | -0.205617249253 | 0.398175212782 | -0.0392931793532 | -0.351145430679 | 0.0694266429507 | 0.174088763331 | -0.0216122523919 | 0.180466914186 | -0.0432328637117 | -0.0646717454079 | 0.149750763219 | -0.0117544148402 | 0.174936191777 | 32.3013634069 | 57.9531094697 | -15.4712433183 | 13 | 2.27780355691 | 1.28057521512 | -0.233706861432 | 1.45177667787 | -0.021541851737 | 0.148789593011 | -0.00823656736873 | 0.033877605801 | 0.118777660501 | 0.0171140133131 | 0.0260315932259 | 0.0352502357753 | -0.118333254069 | 0.0593764599163 | -0.0217343181187 | 0.109639847484 | -0.00191359359561 | -0.0116671172452 | 0.076892317037 | -0.00134243824997 | 0.090619413446 | 14.4107088574 | 58.041284666 | -24.180847022 | 14 | 3.38933170464 | 0.605032483939 | 0.355338711631 | 8.49070027521 | 1.07765110539 | 2.6614675736 | -0.0342066012867 | 0.280458307797 | -0.182810497779 | -0.333122509456 | 0.0464707554292 | 0.0428232260763 | -0.0650647336395 | 0.180190526146 | -0.00511061722835 | 0.126097353057 | -0.0217907694562 | -0.0147085287561 | 0.152590128141 | -0.00481802135611 | 0.10664769874 | 22.0198580029 | 57.4902490468 | -30.9901745846 |
|
---|
精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
---|
1 | 1 | chain 'A' and (resid 12 through 35 )AA12 - 35 | 1 - 24 | 2 | 2 | chain 'A' and (resid 36 through 111 )AA36 - 111 | 25 - 100 | 3 | 3 | chain 'A' and (resid 112 through 130 )AA112 - 130 | 101 - 119 | 4 | 4 | chain 'A' and (resid 157 through 171 )AA157 - 171 | 120 - 134 | 5 | 5 | chain 'A' and (resid 172 through 244 )AA172 - 244 | 135 - 207 | 6 | 6 | chain 'A' and (resid 245 through 322 )AA245 - 322 | 208 - 285 | 7 | 7 | chain 'A' and (resid 323 through 344 )AA323 - 344 | 286 - 307 | 8 | 8 | chain 'B' and (resid 12 through 35 )BB12 - 35 | 1 - 24 | 9 | 9 | chain 'B' and (resid 36 through 111 )BB36 - 111 | 25 - 100 | 10 | 10 | chain 'B' and (resid 112 through 135 )BB112 - 135 | 101 - 124 | 11 | 11 | chain 'B' and (resid 146 through 171 )BB146 - 171 | 126 - 151 | 12 | 12 | chain 'B | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|