ソフトウェア 名称 バージョン 分類 PHENIX1.19.2_4158精密化 XDSデータ削減 XSCALEデータスケーリング AutoSol位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.9→46.63 Å / SU ML : 0.6227 / 交差検証法 : FREE R-VALUE / σ(F) : 1.37 / 位相誤差 : 36.5045 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Selection details Rfree 0.2844 1113 5 % RANDOM Rwork 0.2373 21134 - - obs 0.2398 22247 99.96 % -
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 : 102.23 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.9→46.63 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5544 0 0 0 5544
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0056 5644 X-RAY DIFFRACTION f_angle_d1.0214 7599 X-RAY DIFFRACTION f_chiral_restr0.0557 868 X-RAY DIFFRACTION f_plane_restr0.0168 945 X-RAY DIFFRACTION f_dihedral_angle_d8.249 733
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 (%)2.9-3.03 0.5294 139 0.4805 2640 X-RAY DIFFRACTION 99.89 3.03-3.19 0.3983 139 0.3588 2635 X-RAY DIFFRACTION 99.96 3.19-3.39 0.4002 138 0.3172 2636 X-RAY DIFFRACTION 99.93 3.39-3.65 0.4261 139 0.3261 2630 X-RAY DIFFRACTION 100 3.65-4.02 0.3147 138 0.2466 2624 X-RAY DIFFRACTION 100 4.02-4.6 0.2836 140 0.2116 2654 X-RAY DIFFRACTION 100 4.6-5.8 0.2309 139 0.2081 2642 X-RAY DIFFRACTION 100 5.8-46.63 0.219 141 0.1925 2673 X-RAY DIFFRACTION 99.86
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 6) 大きな表を隠す 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 4.95961776607 -0.0797444740235 0.0366415941217 8.51047798807 -1.51878108367 2.96185976962 0.311451175759 -0.361731457907 0.114556048136 1.10945152999 -1.06722267901 -0.762663543007 0.0650320847545 0.165774056281 -0.104892721242 0.675764106164 -0.306591485994 -0.0784485278983 0.536230267552 -0.00817022409629 0.485432468041 16.267 144.09 44.86 2 0.804243438326 -0.765069003486 0.877771054134 0.6236106625 -0.636993195547 0.826162059547 0.298728776268 1.30669524711 0.382682855962 -0.93431177638 -0.073214380492 1.68151684527 0.534612560959 -2.02312286763 -0.0038927127857 0.877021200341 -0.129700252233 -0.0646143713895 1.36509418829 -0.068865958077 1.14203560178 -2.462 155.541 32.936 3 -0.30251599743 -1.1960441517 -2.16751816817 -1.23430317305 0.516514139834 2.79189034219 -0.231532665058 0.287849871132 -0.213194149313 0.0450328610694 0.161605249639 -0.141960920965 0.270295065039 -0.269509445715 0.0988349064562 0.586847261183 -0.162579562222 -0.0120688238904 0.648446654474 -0.167167159285 0.571301733078 0.452 159.9 65.524 4 1.24593611541 0.299430970138 0.759059301623 1.33291259443 0.850662359775 0.95766284581 0.605263116132 -0.375817371673 0.729211665243 -0.206076210393 -0.527049547465 -0.862775573324 -0.0596407868419 1.42880144841 0.115727166459 0.787782354211 0.019973872799 0.0670793591944 0.992184662955 0.216457398116 0.816426279181 40.161 210.5 114.867 5 5.42413963735 2.10094793388 -2.96469098961 5.66969800002 -4.92985636675 10.4948909847 -0.157540197309 0.34513281315 -0.29962939442 -0.308676850587 0.458166402374 0.308835472167 1.03747527415 -1.37605988507 0.0945987117221 0.485957699836 -0.113127350112 -0.0191812378984 0.440803910456 0.0269476513735 0.369260141471 18.382 199.831 123.258 6 1.02473318446 0.212513139352 0.483097018937 1.13209767217 0.797127795078 0.563424248818 -0.0373902042854 0.367955946915 0.0106427740874 -0.291358446766 0.309165063136 -0.277124044993 -0.137335356697 0.235099536447 0.01510140544 0.782045787928 -0.174629783385 -0.0583483704102 0.844339446371 0.262897134709 0.580984940534 4.066 182.86 85.993
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ( CHAIN A AND RESID 2:168 )A2 - 168 2 X-RAY DIFFRACTION 2 ( CHAIN A AND RESID 169:193 )A169 - 193 3 X-RAY DIFFRACTION 3 ( CHAIN A AND ( RESID 194:340 OR RESID 341:341 ) )A194 - 340 4 X-RAY DIFFRACTION 3 ( CHAIN A AND ( RESID 194:340 OR RESID 341:341 ) )A341 5 X-RAY DIFFRACTION 4 ( CHAIN B AND RESID 2:53 )B2 - 53 6 X-RAY DIFFRACTION 5 ( CHAIN B AND RESID 54:246 )B54 - 246 7 X-RAY DIFFRACTION 6 ( CHAIN B AND ( RESID 247:340 OR RESID 341:341 ) )B247 - 340 8 X-RAY DIFFRACTION 6 ( CHAIN B AND ( RESID 247:340 OR RESID 341:341 ) )B341