ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.17.1-3660-000 | 精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PDB_EXTRACT | 3.27 | データ抽出 | PHENIX | 1.17.1-3660-000 | 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: 5XLS, 1ZVH 解像度: 3.5→29.53 Å / SU ML: 0.4931 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 28.5171 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 | 0.2599 | 1201 | 5.1 % |
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Rwork | 0.2408 | 22329 | - |
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obs | 0.2417 | 23530 | 98.29 % |
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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: 67.45 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.5→29.53 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7969 | 0 | 378 | 0 | 8347 |
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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_d0.0013 | 8522 | X-RAY DIFFRACTION | f_angle_d0.3866 | 11577 | X-RAY DIFFRACTION | f_chiral_restr0.0354 | 1447 | X-RAY DIFFRACTION | f_plane_restr0.0034 | 1363 | X-RAY DIFFRACTION | f_dihedral_angle_d19.5283 | 1276 | | | | | |
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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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3.5-3.64 | 0.3306 | 95 | 0.3417 | 2198 | X-RAY DIFFRACTION | 86.86 | 3.64-3.81 | 0.3398 | 151 | 0.3153 | 2468 | X-RAY DIFFRACTION | 98.53 | 3.81-4.01 | 0.31 | 138 | 0.268 | 2489 | X-RAY DIFFRACTION | 99.96 | 4.01-4.26 | 0.2403 | 121 | 0.235 | 2515 | X-RAY DIFFRACTION | 99.66 | 4.26-4.58 | 0.2477 | 147 | 0.2066 | 2520 | X-RAY DIFFRACTION | 99.93 | 4.58-5.04 | 0.2762 | 121 | 0.2053 | 2531 | X-RAY DIFFRACTION | 99.96 | 5.04-5.77 | 0.2279 | 143 | 0.2346 | 2505 | X-RAY DIFFRACTION | 100 | 5.77-7.25 | 0.2759 | 135 | 0.2355 | 2552 | X-RAY DIFFRACTION | 100 | 7.25-29.53 | 0.2149 | 150 | 0.222 | 2551 | X-RAY DIFFRACTION | 99.59 |
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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 | 0.581355389862 | -0.43431153523 | -0.350978955133 | 1.35053590218 | -0.0235557623984 | 1.78020389593 | 0.0970164183327 | -0.0267584161275 | 0.187130650655 | -0.184898789638 | 0.0858119836806 | 0.0374469731475 | -0.635828083127 | -0.0688450887908 | 0.0435161708442 | 0.635562100732 | -0.00288477215136 | 0.0476750560141 | 0.545671315851 | -0.03913285731 | 0.442945227647 | 5.96264564013 | 15.4096944937 | 18.4972985541 | 2 | 0.160478927192 | 0.138571757865 | -0.20378437577 | 0.392374760468 | -0.446570871655 | 0.527007437172 | 0.17027804938 | 0.253501656105 | 0.059832022925 | -0.519414058062 | -0.262496776231 | -0.277210576764 | 0.124794508505 | 0.404280572178 | -0.00423347515132 | 0.785490602056 | -0.0546332474273 | 0.0780582840281 | 0.799860582819 | -0.0603047514536 | 0.486641114546 | 27.5626269634 | -0.330931046954 | -4.16058255965 | 3 | 0.354624300762 | 0.254691756894 | -0.330609535556 | 1.31623027279 | 0.350272424069 | 2.14501454807 | -0.122063395623 | 0.041363744004 | -0.164890173403 | 0.32962883773 | 0.122454119209 | 0.103549446396 | 0.944761136256 | -0.10759388539 | -0.00848207270592 | 0.796656878652 | 0.0479614848871 | 0.0738817333741 | 0.576130310058 | -0.0218504151069 | 0.461545842461 | 3.68975252511 | -24.9544942213 | 31.4678795491 | 4 | 1.13559232957 | 0.233917218747 | 0.0600626110092 | 0.762454384534 | -0.173116879042 | 0.126663286998 | 0.136732421061 | -0.0475339471789 | 0.410439143755 | 0.235529610633 | -0.31585130789 | -0.0517771776098 | 0.230027528813 | 0.39750666153 | -0.0575362596671 | 0.812225010534 | 0.112581039526 | 0.0088435204775 | 0.757436337773 | 0.0151811960119 | 0.430795418445 | 15.7053578468 | -8.93528072806 | 60.3162661059 |
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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 'A' and resid 3 through 412)2 | X-RAY DIFFRACTION | 2 | (chain 'B' and resid -1 through 125) | 3 | X-RAY DIFFRACTION | 3 | (chain 'C' and resid 4 through 412)4 | X-RAY DIFFRACTION | 4 | (chain 'D' and resid 0 through 125) | | |
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