ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.10.1_2155精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1BCP 解像度: 1.30001992416→24.4499753323 Å / SU ML: 0.114714879346 / 交差検証法: FREE R-VALUE / σ(F): 1.33679855444 / 位相誤差: 22.3331931016 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.213748167576 | 3268 | 5.10098960447 % | Random selection |
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Rwork | 0.193617840545 | 60798 | - | - |
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obs | 0.194662102267 | 64066 | 76.1991983539 % | - |
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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 |
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原子変位パラメータ | Biso mean: 18.1323662221 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.30001992416→24.4499753323 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2706 | 0 | 90 | 286 | 3082 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.0075861352654 | 2872 | X-RAY DIFFRACTION | f_angle_d1.13287756552 | 3922 | X-RAY DIFFRACTION | f_chiral_restr0.0798589042945 | 398 | X-RAY DIFFRACTION | f_plane_restr0.00645139289546 | 518 | X-RAY DIFFRACTION | f_dihedral_angle_d24.8016406513 | 1010 | | | | | |
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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 (%) |
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1.30002-1.3194 | 0.223608364707 | 55 | 0.21463552382 | 1104 | X-RAY DIFFRACTION | 32.0786050374 | 1.3194-1.34 | 0.200520494596 | 73 | 0.208431315757 | 1337 | X-RAY DIFFRACTION | 39.1014975042 | 1.34-1.362 | 0.224378075928 | 91 | 0.214377752833 | 1495 | X-RAY DIFFRACTION | 43.9213514262 | 1.362-1.3855 | 0.268975549615 | 99 | 0.243760550491 | 1728 | X-RAY DIFFRACTION | 49.5390455531 | 1.3855-1.4107 | 0.220594029342 | 108 | 0.203230086319 | 1974 | X-RAY DIFFRACTION | 58.3683767872 | 1.4107-1.4378 | 0.245840278823 | 110 | 0.209369291033 | 2322 | X-RAY DIFFRACTION | 66.3755458515 | 1.4378-1.4672 | 0.242589346725 | 83 | 0.212953226305 | 1811 | X-RAY DIFFRACTION | 52.2482758621 | 1.4672-1.4991 | 0.200810194309 | 83 | 0.205823666376 | 2093 | X-RAY DIFFRACTION | 59.4210813763 | 1.4991-1.5339 | 0.217134561863 | 129 | 0.19903700334 | 2318 | X-RAY DIFFRACTION | 92.4442765395 | 1.5339-1.5723 | 0.210559751531 | 206 | 0.186545133223 | 3408 | X-RAY DIFFRACTION | 99.7240618102 | 1.5723-1.6148 | 0.216037227869 | 198 | 0.181705258678 | 3387 | X-RAY DIFFRACTION | 99.4176372712 | 1.6148-1.6623 | 0.211312932815 | 224 | 0.174447267782 | 3440 | X-RAY DIFFRACTION | 99.592280511 | 1.6623-1.7159 | 0.175789883754 | 172 | 0.183812511564 | 3447 | X-RAY DIFFRACTION | 99.5050866098 | 1.7159-1.7772 | 0.189172032908 | 173 | 0.189666969655 | 3438 | X-RAY DIFFRACTION | 99.476584022 | 1.7772-1.8484 | 0.215780340536 | 142 | 0.184779716361 | 3485 | X-RAY DIFFRACTION | 99.4516040581 | 1.8484-1.9325 | 0.23387490717 | 101 | 0.193319960918 | 2206 | X-RAY DIFFRACTION | 77.6767676768 | 1.9325-2.0343 | 0.203337108959 | 150 | 0.187507174838 | 2882 | X-RAY DIFFRACTION | 83.8495575221 | 2.0343-2.1617 | 0.208495651526 | 175 | 0.19030522941 | 2969 | X-RAY DIFFRACTION | 85.9721082855 | 2.1617-2.3285 | 0.207477985962 | 169 | 0.193669357181 | 2943 | X-RAY DIFFRACTION | 85.7300275482 | 2.3285-2.5626 | 0.237351559087 | 203 | 0.198945535548 | 3469 | X-RAY DIFFRACTION | 99.512195122 | 2.5626-2.9328 | 0.232376260598 | 196 | 0.198837908167 | 3272 | X-RAY DIFFRACTION | 93.5275080906 | 2.9328-3.693 | 0.194095861453 | 153 | 0.190860965039 | 3211 | X-RAY DIFFRACTION | 93.6264959644 | 3.693-24.44 | 0.213991866656 | 175 | 0.195739071631 | 3059 | X-RAY DIFFRACTION | 84.6818538885 |
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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) |
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1 | 1.1639354205 | -0.0982709359136 | 0.3431994934 | 1.71064764219 | -0.230562063601 | 1.66779278651 | 0.01889428956 | 0.0332593693892 | -0.088285675383 | -0.0261172985476 | -0.0232775006805 | -0.113850565113 | 0.149008036002 | 0.0413719338023 | 0.00605679338036 | 0.058300568147 | -0.00132191383634 | 0.00270895254815 | 0.0615278096214 | -0.00366395811612 | 0.0607607020538 | -24.5024320025 | -4.41946402915 | -21.3995623645 | 2 | 2.6837414757 | 0.0659666835677 | -1.10063770734 | 0.973782841712 | -0.268839855496 | 2.22090892633 | -0.0149539655191 | 0.239811861295 | 0.0419247226468 | -0.147008139864 | -0.0534702716732 | -0.176831853509 | 0.0753103023633 | 0.24924493424 | 0.0197960015447 | 0.0711702448397 | 0.0169966301815 | 0.0122218331703 | 0.121815784348 | 0.0271589115755 | 0.0701171286226 | -17.0466301001 | 3.11094181736 | -30.6393537141 | 3 | 1.54775460204 | -0.769428152479 | 1.39955359656 | 0.835659283163 | -0.420811933791 | 2.45435995148 | -0.0867462367271 | -0.101830837065 | -0.0115725426597 | 0.205102342242 | 0.0450714878534 | -0.128745542679 | 0.0193161168681 | 0.0894299178624 | 0.0439476146617 | 0.106605200224 | 0.00723506599255 | -0.0233342044193 | 0.0789150383907 | 0.0141161739209 | 0.0719134552568 | -22.5761702609 | -3.89727197412 | -9.81979136242 | 4 | 3.85560865147 | 0.435803124683 | -3.81597674576 | 0.719501506692 | -0.377721408737 | 4.17274659184 | 0.0264942634318 | 0.254650810528 | 0.174793705556 | -0.0733082077401 | -0.0293832820584 | 0.00982168883118 | -0.169224794685 | -0.0615567112671 | -0.00063092053143 | 0.0646840508307 | -0.0076566977301 | -0.0225154391121 | 0.111293044974 | 0.0366198586659 | 0.0588642347826 | -28.4776408077 | 6.18897118839 | -30.9200706044 | 5 | 4.56691688272 | -1.00676185352 | -3.66008908052 | 0.908533433722 | 1.31626378261 | 3.30669743449 | 0.265743633723 | 0.349053982606 | 0.545467385141 | -0.254512998171 | 0.0279731182218 | -0.203107930383 | -0.3205718264 | 0.210302174939 | -0.301520481863 | 0.164889299357 | 0.00797692198814 | 0.0324690003537 | 0.299602352247 | 0.0966148351589 | 0.178892177451 | -20.7707669563 | 9.92292945043 | -40.370351814 | 6 | 1.73965218032 | -0.92665497404 | 0.970144670711 | 1.81210076415 | -1.04789743296 | 1.8747064336 | -0.069365036093 | -0.132577854696 | -0.0463708527732 | 0.201510704895 | 0.0730075158496 | 0.0992269084089 | -0.0646281741465 | -0.184661335624 | -0.0176315910946 | 0.0905327325337 | -0.0092186792759 | 0.0106241114489 | 0.0980738247505 | -0.00347292873848 | 0.075165624575 | -34.3223699306 | 2.81981023115 | -14.4337219895 | 7 | 0.687343707182 | -0.660057998974 | -0.0900658156285 | 1.51478348032 | 0.208178754249 | 1.2079554696 | 0.0290764690036 | -0.0836286640472 | -0.0929861899261 | 0.0166631360794 | -0.0322584449646 | 0.0669555054438 | 0.0416245613103 | -0.189802890538 | 0.00474466108298 | 0.0480979968511 | -0.0226308331314 | 0.0177629627854 | 0.121190873077 | -0.0148044165052 | 0.0877893250452 | -56.2309544464 | -11.2516568514 | -8.92240387017 | 8 | 1.73655875633 | 0.996888904215 | -0.0703286944278 | 3.48269318866 | -0.604818749863 | 1.43124972209 | -0.0197983525181 | 0.200366975566 | -0.131589389677 | -0.11088876278 | -0.0319514313328 | 0.11252476011 | 0.168000440994 | -0.078407524621 | 0.0477607744798 | 0.0737693616059 | -0.00573697370393 | 0.00554237762678 | 0.0910801618916 | -0.0250588271113 | 0.104481446099 | -53.5127834577 | -15.9015122405 | -15.182773124 | 9 | 6.03353956285 | 1.19480525752 | 3.85160873418 | 1.16538625947 | 0.476267286372 | 3.69465229291 | -0.0787451598443 | 0.403515969838 | 0.157936983567 | -0.0691379997546 | 0.0166897203776 | 0.213857738849 | -0.230621357564 | -0.0774989371676 | 0.0443977109956 | 0.124932671121 | 0.0548538670545 | 0.0166916157469 | 0.193204890829 | -0.0174038753544 | 0.149082667871 | -64.1919973633 | -4.03748100896 | -23.6544469001 | 10 | 2.9268588112 | 0.507109440499 | 1.20361676054 | 2.45800928411 | -0.260865433172 | 4.10545530449 | -0.197341021882 | -0.255873029569 | -0.0596979525092 | 0.260457218536 | -0.0837318687971 | -0.0209936111264 | 0.135882138652 | -0.215796085567 | 0.231263760928 | 0.277722480587 | 0.0683645921323 | -0.163653741985 | 0.524778184417 | -0.00801193258888 | 0.372638323624 | -75.3976368004 | -10.7919115102 | -27.0609287903 | 11 | 1.75034627342 | 0.0151707244011 | 0.483573806318 | 1.0110566097 | 0.0394945411007 | 1.95077221631 | -0.0197400471605 | -0.0871329726018 | 0.11029432899 | 0.0496654173173 | -0.0404662508893 | 0.120897170808 | -0.107650876887 | -0.220609367203 | 0.0472066273316 | 0.0695400718863 | 0.00345323480928 | 0.0201900837937 | 0.113075053056 | -0.011930329087 | 0.0854651936907 | -58.661221993 | -4.78141756368 | -7.52758255185 | 12 | 2.25813376603 | -1.98567527234 | -2.05730164476 | 2.92637586609 | 2.19140896551 | 2.18283306968 | 0.0255551054798 | 0.0571839674982 | -0.0301155818828 | -0.0225757154253 | 0.0122033936558 | -0.170959331245 | 0.10239014542 | 0.00306458117387 | -0.0404823613605 | 0.0655462808135 | 0.00381941393827 | -0.00589331506174 | 0.079530823287 | -0.00615983473297 | 0.104286293757 | -39.4385551127 | -13.8127226304 | -14.2362045579 | 13 | 1.93370534341 | -1.6866874583 | -0.847052088291 | 2.1709954679 | 1.41586137955 | 1.68108054471 | 0.067360011535 | 0.0986516382005 | 0.0526973489154 | -0.154714399609 | -0.0473299375564 | -0.0478292894888 | -0.0715342116834 | -0.00145577669523 | -0.01165368913 | 0.0908840111817 | -0.010033430635 | 0.00494144474928 | 0.0960045276766 | 0.00286313335395 | 0.110164220538 | -48.0933834827 | -12.0732941039 | -11.4079004109 | 14 | 3.77206279297 | -0.404993619018 | 3.56239202168 | 0.642246081252 | -0.624499681857 | 3.46824764325 | 0.0605356284451 | -0.0370255711909 | 0.0777997399644 | -0.0182124592777 | -0.0422385456303 | 0.208123879786 | -0.219694628425 | -0.521660839274 | -0.022705214372 | 0.109594747312 | 0.0596378772526 | 0.0279136296573 | 0.284999314826 | -0.0399384953406 | 0.156100419955 | -65.00426483 | -2.02014592715 | -7.53398874765 | 15 | 1.32969769677 | 0.757324522433 | 1.50003534318 | 0.846995705038 | 0.137501338318 | 2.93241732156 | 0.0532677768343 | 0.177747278749 | 0.0154997215833 | -0.110458084169 | 0.148870271545 | 0.322096191661 | -0.178337164735 | -0.202194761805 | 0.075957413165 | 0.325619974864 | 0.323318313992 | -0.131625439785 | 0.62108841168 | -0.127674005465 | 0.31460329046 | -73.9183778674 | 1.67837714624 | -15.8158110319 | 16 | 7.11585635444 | -0.311893096118 | 0.154197360834 | 1.72992402052 | 0.2602433261 | 1.92398812517 | -0.0985703209894 | -0.349291969499 | 0.00140433416044 | 0.381497715036 | 0.0524105768454 | 0.106406453712 | -0.0282285305953 | -0.0852196663992 | 0.0252557140188 | 0.175274226249 | -0.0283291896752 | 0.0328864745708 | 0.251006199431 | -0.0735554868206 | 0.1247992735 | -55.0412536991 | -1.30006701756 | 3.72768424957 | 17 | 4.58675716629 | 1.56402107484 | -0.385752073155 | 1.7578436816 | 0.654181060917 | 2.61014059367 | 0.148263973731 | -0.157714698661 | -0.339998632121 | 0.0297871473917 | -0.0497999536138 | -0.721745838262 | 0.118066553667 | 0.214215726881 | -0.10078659441 | 0.089781625074 | -0.00576897886501 | -0.016859019907 | 0.129009474906 | 0.0281916017795 | 0.160225583415 | -40.3505147858 | -11.7763576881 | -6.09083799939 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'B' and (resid 1 through 56 )2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 57 through 96 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 97 through 137 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 138 through 149 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 150 through 162 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 163 through 180 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 1 through 36 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 37 through 56 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 57 through 76 )10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 77 through 83 )11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 84 through 96 )12 | X-RAY DIFFRACTION | 12 | chain 'A' and (resid 97 through 111 )13 | X-RAY DIFFRACTION | 13 | chain 'A' and (resid 112 through 137 )14 | X-RAY DIFFRACTION | 14 | chain 'A' and (resid 138 through 149 )15 | X-RAY DIFFRACTION | 15 | chain 'A' and (resid 150 through 162 )16 | X-RAY DIFFRACTION | 16 | chain 'A' | | | | | | | | | | | | | | | |
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