ソフトウェア | 名称 | バージョン | 分類 |
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MxCuBE | 3 | データ収集 | PHENIX | 1.19.2_4158精密化 | XDS | | データ削減 | XDS | | データスケーリング | Coot | | モデル構築 | 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: 1.45→35.19 Å / SU ML: 0.1395 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 18.0484 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 | 0.1741 | 2101 | 3.21 % |
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Rwork | 0.1498 | 63287 | - |
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obs | 0.1506 | 65388 | 99.97 % |
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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: 20.17 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.45→35.19 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1738 | 0 | 25 | 229 | 1992 |
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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_d0.0074 | 1884 | X-RAY DIFFRACTION | f_angle_d0.9756 | 2590 | X-RAY DIFFRACTION | f_chiral_restr0.0862 | 289 | X-RAY DIFFRACTION | f_plane_restr0.0098 | 336 | X-RAY DIFFRACTION | f_dihedral_angle_d12.5817 | 676 | | | | | |
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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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1.45-1.48 | 0.2849 | 143 | 0.2824 | 4179 | X-RAY DIFFRACTION | 99.84 | 1.48-1.52 | 0.2821 | 140 | 0.2637 | 4269 | X-RAY DIFFRACTION | 100 | 1.52-1.56 | 0.2797 | 137 | 0.2305 | 4204 | X-RAY DIFFRACTION | 100 | 1.56-1.61 | 0.2348 | 140 | 0.2195 | 4224 | X-RAY DIFFRACTION | 100 | 1.61-1.66 | 0.1946 | 141 | 0.2028 | 4234 | X-RAY DIFFRACTION | 99.95 | 1.66-1.72 | 0.1819 | 134 | 0.177 | 4191 | X-RAY DIFFRACTION | 100 | 1.72-1.79 | 0.2148 | 142 | 0.1561 | 4230 | X-RAY DIFFRACTION | 99.91 | 1.79-1.87 | 0.1875 | 138 | 0.1426 | 4206 | X-RAY DIFFRACTION | 99.98 | 1.87-1.97 | 0.1934 | 142 | 0.127 | 4211 | X-RAY DIFFRACTION | 100 | 1.97-2.09 | 0.1367 | 142 | 0.1286 | 4240 | X-RAY DIFFRACTION | 100 | 2.09-2.25 | 0.143 | 140 | 0.1172 | 4225 | X-RAY DIFFRACTION | 99.98 | 2.25-2.48 | 0.1658 | 139 | 0.1336 | 4212 | X-RAY DIFFRACTION | 100 | 2.48-2.84 | 0.1622 | 143 | 0.1403 | 4217 | X-RAY DIFFRACTION | 99.98 | 2.84-3.57 | 0.1427 | 140 | 0.1436 | 4223 | X-RAY DIFFRACTION | 100 | 3.57-35.19 | 0.1742 | 140 | 0.1382 | 4222 | X-RAY DIFFRACTION | 99.86 |
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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 | 2.20584550448 | 0.815485493374 | 1.38257194125 | 2.74485817509 | 0.979984289221 | 4.55494188365 | 0.0234408662847 | 0.0418096208547 | 0.0160445116114 | -0.142806393497 | 0.00336292827886 | -0.0219245998952 | -0.0196439129971 | 0.0279805169529 | 0.00044970905538 | 0.045707958616 | 0.0010408669035 | 0.028256764294 | 0.120632874697 | -0.00400085263105 | 0.0981219021742 | 4.85890207733 | -7.89958219291 | 5.66910983672 | 2 | 1.16249923896 | -0.463379849746 | 0.0923962677334 | 1.46825130699 | -0.194087974774 | 1.20532970967 | 0.0326190440409 | 0.00202966726946 | 0.0464002506863 | -0.0312052766629 | -0.0129299042954 | 0.0188912556568 | 0.00929398438396 | 0.0449609111031 | -0.00774008066378 | 0.096904666666 | -0.0021810143906 | -0.000555803200299 | 0.136592624092 | -0.00744732665024 | 0.121076825423 | 3.59493054408 | -6.99892188056 | 8.90717558871 | 3 | 0.761674794568 | -0.147585037135 | -0.294882487917 | 2.45182970306 | 0.20465581819 | 0.56640692086 | 0.093233840302 | 0.1067500611 | 0.0420936591049 | -0.317829537035 | -0.134471625552 | 0.0286430220695 | -0.0453007381976 | 0.0152795489026 | 0.0166271517989 | 0.139016188009 | 0.00791315768442 | -0.008473743011 | 0.159959581438 | -0.000641210489859 | 0.147047186392 | -12.5626240516 | -0.0559886314953 | 3.78492846778 | 4 | 1.27254417952 | 0.18780297442 | -0.204805469398 | 1.94911152469 | -0.986573283427 | 2.28727425572 | 0.0328075187729 | -0.103584143354 | 0.00856382327285 | 0.199811683122 | 0.0279080775964 | 0.18184678765 | -0.11324009379 | -0.0470037131721 | -0.04605093686 | 0.128291907347 | 0.00361975219297 | 0.019191527787 | 0.118095776655 | -0.0150848909909 | 0.132930274698 | -9.612483666 | -4.75282720003 | 22.1084549066 | 5 | 0.807718147463 | -0.299412104856 | -0.00905031708783 | 0.73274291277 | 0.0798591729332 | 0.674587382596 | 0.00584308323431 | -0.0226148265475 | 0.0525538837092 | 0.000519183939 | -0.0126437325167 | 0.0245606133765 | -0.0644990243517 | 0.00806390324487 | 0.00810665907557 | 0.137445967711 | -0.00567319795511 | 0.0127013559387 | 0.142580425077 | -0.00607934799357 | 0.14684589603 | -13.538006283 | -0.529614032124 | 15.4378837634 | 6 | 3.51520149131 | 0.886148224957 | 1.18599117634 | 1.87604199649 | 0.713703160816 | 3.41180256382 | 0.00504295803967 | 0.0764724828638 | 0.182083711624 | -0.208796006676 | 0.0570606561219 | 0.0681415783806 | -0.192486036835 | -0.425083402702 | -0.123259002642 | 0.104260968809 | 0.0465341937013 | 0.0333616437737 | 0.137979001675 | -0.00528129794106 | 0.112209479939 | -6.15462663514 | -8.35608338042 | 6.63982162722 |
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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 45 )0 - 45 | 1 - 30 | 2 | 2 | chain 'A' and (resid 46 through 91 )46 - 91 | 31 - 76 | 3 | 3 | chain 'A' and (resid 92 through 107 )92 - 107 | 77 - 92 | 4 | 4 | chain 'A' and (resid 108 through 148 )108 - 148 | 93 - 133 | 5 | 5 | chain 'A' and (resid 149 through 230 )149 - 230 | 134 - 215 | 6 | 6 | chain 'A' and (resid 231 through 245 )231 - 243 | 216 - 228 | | | | | | |
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