ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1_4487精密化 | Aimless | | データスケーリング | XDS | | データ削減 | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.55→41.43 Å / SU ML: 0.2311 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 27.0151 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2181 | 861 | 4.84 % |
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Rwork | 0.1867 | 16937 | - |
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obs | 0.1882 | 17798 | 97.42 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 28.82 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.55→41.43 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 846 | 0 | 29 | 125 | 1000 |
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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_d0.0082 | 911 | X-RAY DIFFRACTION | f_angle_d0.9594 | 1224 | X-RAY DIFFRACTION | f_chiral_restr0.062 | 134 | X-RAY DIFFRACTION | f_plane_restr0.0071 | 157 | X-RAY DIFFRACTION | f_dihedral_angle_d14.5707 | 328 | | | | | |
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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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1.55-1.65 | 0.3556 | 134 | 0.3468 | 2667 | X-RAY DIFFRACTION | 93.77 | 1.65-1.77 | 0.3604 | 157 | 0.2972 | 2786 | X-RAY DIFFRACTION | 98.4 | 1.77-1.95 | 0.2702 | 133 | 0.215 | 2845 | X-RAY DIFFRACTION | 98.58 | 1.95-2.24 | 0.202 | 148 | 0.1845 | 2838 | X-RAY DIFFRACTION | 98.74 | 2.24-2.82 | 0.2176 | 153 | 0.1776 | 2861 | X-RAY DIFFRACTION | 98.5 | 2.82-41.43 | 0.1806 | 136 | 0.1578 | 2940 | X-RAY DIFFRACTION | 96.55 |
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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 | 3.12122622274 | -2.34883019079 | 2.61007888413 | 8.75138998475 | -4.90512822213 | 3.44440363617 | 0.503265855905 | 0.444230908995 | -0.254037370257 | -0.570432079904 | -0.755225325559 | -0.312410023665 | 0.602870520596 | 0.573021985117 | 0.107465444227 | 0.280865469926 | 0.0245671312068 | -0.0102759861904 | 0.329717075506 | -0.00658142236261 | 0.263015176642 | -7.98389364192 | -30.597208778 | 0.761533320591 | 2 | 5.95190374055 | -1.1528247463 | -1.87175772703 | 4.37627997217 | 6.39614582853 | 9.36064142215 | 0.113722741522 | 0.0353923368404 | 0.155760368947 | -0.294730564193 | -0.337171468863 | -0.059027195652 | -0.678264682334 | -0.60487971858 | 0.183979060527 | 0.325186481471 | 0.0421592026746 | -0.0677876271586 | 0.282280011715 | 0.0657047896551 | 0.260650500821 | -11.4427734497 | -7.39233883608 | -7.24587304826 | 3 | 0.0109905453375 | 0.272750520938 | 0.266663041877 | 2.01679929862 | 1.38321581098 | 9.07572294918 | 0.24385038823 | 0.0633945241917 | 0.0776162022211 | -0.202516916464 | -0.252360483271 | 0.321607115625 | -0.115584264511 | 0.209333132951 | 0.0104190152275 | 0.137674433809 | -0.00747303415403 | -0.0141268837552 | 0.245816286444 | 0.0207991694404 | 0.273258277038 | -12.557617253 | -21.4549415744 | 0.591046023704 | 4 | 6.41201681392 | 6.56763037312 | 6.16001488305 | 6.6915257677 | 6.27655164297 | 5.91807407758 | 0.269662348184 | -0.0416999042647 | -0.472984882074 | 0.153847683801 | -0.210537138444 | -0.0386729094894 | 0.503472609558 | -0.0046836052737 | -0.144376053496 | 0.265492356717 | -0.00428552200558 | -0.021172747913 | 0.184009766779 | 0.0121864190819 | 0.295200449358 | -8.61675865555 | -33.6515030923 | 11.7319538874 | 5 | 4.24072175628 | 6.02552318546 | -5.08356856819 | 8.49490639048 | -7.01537672832 | 5.90347261968 | 0.152926005994 | 0.0310394474223 | 0.280575808063 | -0.0525623569467 | 0.0230179416125 | 0.292318817015 | -0.0947687564079 | -0.00256128826171 | -0.265251531221 | 0.177165017199 | 0.00150140052519 | 0.0091341475861 | 0.178578590104 | 0.0135432335455 | 0.177147371048 | -2.89732350537 | -19.3280962281 | 3.19953544707 | 6 | 9.13254911225 | 1.28016768702 | -6.10297826768 | 2.97947035694 | -0.930412669727 | 4.11530767629 | 0.354076412485 | 0.163804469649 | 0.448056479045 | -0.103467207851 | -0.0672502455636 | -0.0666207776141 | -0.558498266331 | 0.399573915594 | -0.331730400039 | 0.237758383347 | -0.0508170131801 | -0.0181435469914 | 0.319071823522 | 0.0137000654728 | 0.199556493513 | 1.9812108426 | -16.2792439082 | 2.70469852428 | 7 | 1.11696147558 | 1.2545866892 | -1.02989191099 | 5.10382247325 | -5.47647275814 | 7.34342467646 | 0.18651920383 | -0.216582227684 | 0.077092070335 | 0.380909871798 | -0.221138797284 | -0.0768085426119 | -0.506265052325 | 0.227607990122 | -0.00709427900632 | 0.194365885369 | -0.00930928605667 | 0.018728221359 | 0.209424999481 | -0.0166149814203 | 0.206947303351 | -7.25557411902 | -18.0064245194 | 14.9613442668 | 8 | 2.39097264399 | -1.73233477615 | -0.240208957556 | 8.0848805758 | -4.02504372828 | 2.61058475548 | -0.544851320152 | -0.905802999354 | 0.885093947941 | 1.24859700239 | 0.134726771063 | -0.401106851248 | -1.07776873063 | 0.127074436121 | 0.229398485146 | 0.511247999451 | -0.053339156072 | -0.0489609377124 | 0.310679995806 | -0.0336953391963 | 0.23228708272 | -2.62888734494 | -6.47841810978 | 6.96519874179 | 9 | 3.80136671282 | 3.88183347772 | -0.992767874147 | 7.28223659967 | -1.24178514506 | 2.45741636326 | 0.220030989845 | -0.245815479855 | 0.0863679088162 | 0.074155542773 | -0.208444158521 | 0.0222237187231 | -0.190671729825 | -0.0626412188132 | -0.026855252132 | 0.174185363281 | 0.0102644902066 | -0.00661472356555 | 0.215305720699 | 0.00984363981264 | 0.204127948898 | -13.6683427055 | -19.1199550629 | 6.63980377724 | 10 | 1.59653664571 | -1.29125743519 | 0.965393081723 | 5.28566500165 | -3.07674097118 | 5.35033474482 | 0.0451986519166 | -0.0916473109019 | 0.221753938489 | 0.0683051697469 | -0.138396487646 | 0.0703339899184 | -0.527521823412 | 0.188574306447 | 0.0842291887453 | 0.176595798953 | -0.0114092381188 | -0.000778457687165 | 0.139717386246 | -0.011129579058 | 0.15853174721 | -3.66350196383 | -13.586929793 | -1.27872199307 | 11 | 1.84237216636 | 2.64730565626 | 2.01166033542 | 3.90199045199 | 2.35558434859 | 6.30504709398 | 0.172053394765 | -0.276247107193 | 0.0801153580903 | 0.14583353897 | -0.247325326185 | 0.0673620858731 | -0.141785467402 | -0.187112741129 | 0.0821061043725 | 0.124866238034 | 0.0398454558323 | 0.0115248052913 | 0.212311937929 | -0.00698457032462 | 0.190678935426 | 2.76585120514 | -19.6092723404 | 28.7765948507 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 0 through 8 )0 - 8 | 1 - 9 | 2 | 2 | chain 'A' and (resid 9 through 17 )9 - 17 | 10 - 18 | 3 | 3 | chain 'A' and (resid 18 through 25 )18 - 25 | 19 - 26 | 4 | 4 | chain 'A' and (resid 26 through 32 )26 - 32 | 27 - 33 | 5 | 5 | chain 'A' and (resid 33 through 39 )33 - 39 | 34 - 40 | 6 | 6 | chain 'A' and (resid 40 through 52 )40 - 52 | 41 - 53 | 7 | 7 | chain 'A' and (resid 53 through 59 )53 - 59 | 54 - 60 | 8 | 8 | chain 'A' and (resid 60 through 66 )60 - 66 | 61 - 67 | 9 | 9 | chain 'A' and (resid 67 through 82 )67 - 82 | 68 - 83 | 10 | 10 | chain 'A' and (resid 83 through 98 )83 - 98 | 84 - 99 | 11 | 11 | chain 'A' and (resid 99 through 113 )99 - 113 | 100 - 114 | | | | | | | | | | | |
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