ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (PHENIX.REFINE)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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: PDB ENTRY 2J58 解像度: 3→41.38 Å / σ(F): 1.33 / 位相誤差: 27.38 / 立体化学のターゲット値: TWIN_LSQ_F
| Rfactor | 反射数 | %反射 |
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Rfree | 0.231 | 3313 | 5.1 % |
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Rwork | 0.21 | - | - |
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obs | 0.211 | 64724 | 98.2 % |
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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 / Bsol: 26.64 Å2 / ksol: 0.3 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -5.9457 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -9.2458 Å2 | 0 Å2 |
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3- | - | - | 9.7897 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3→41.38 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 19792 | 0 | 0 | 0 | 19792 |
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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_d0.008 | 20136 | X-RAY DIFFRACTION | f_angle_d1.093 | 27400 | X-RAY DIFFRACTION | f_dihedral_angle_d16.244 | 7288 | X-RAY DIFFRACTION | f_chiral_restr0.067 | 3192 | X-RAY DIFFRACTION | f_plane_restr0.005 | 3568 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | タイプ | Rms dev position (Å) |
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1 | 1 | A2466 | X-RAY DIFFRACTION | POSITIONAL | 1 | 2 | B2466 | X-RAY DIFFRACTION | POSITIONAL0.043 | 1 | 3 | C2466 | X-RAY DIFFRACTION | POSITIONAL0.046 | 1 | 4 | D2466 | X-RAY DIFFRACTION | POSITIONAL0.044 | 1 | 5 | E2466 | X-RAY DIFFRACTION | POSITIONAL0.037 | 1 | 6 | F2466 | X-RAY DIFFRACTION | POSITIONAL0.047 | 1 | 7 | G2466 | X-RAY DIFFRACTION | POSITIONAL0.04 | 1 | 8 | H2466 | X-RAY DIFFRACTION | POSITIONAL0.046 | | | | | | | | | | | | | | | | |
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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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2.9976-3.0493 | 0.3898 | 152 | 0.3405 | 2814 | X-RAY DIFFRACTION | 98 | 3.0493-3.1047 | 0.3674 | 186 | 0.3154 | 2964 | X-RAY DIFFRACTION | 98 | 3.1047-3.1644 | 0.2864 | 170 | 0.2513 | 3022 | X-RAY DIFFRACTION | 98 | 3.1644-3.2289 | 0.228 | 181 | 0.2181 | 3089 | X-RAY DIFFRACTION | 98 | 3.2289-3.2991 | 0.2457 | 164 | 0.2054 | 3073 | X-RAY DIFFRACTION | 98 | 3.2991-3.3758 | 0.2392 | 160 | 0.2062 | 3104 | X-RAY DIFFRACTION | 98 | 3.3758-3.4602 | 0.216 | 163 | 0.2053 | 3074 | X-RAY DIFFRACTION | 98 | 3.4602-3.5537 | 0.2066 | 144 | 0.1946 | 3140 | X-RAY DIFFRACTION | 98 | 3.5537-3.6582 | 0.2527 | 151 | 0.2154 | 3072 | X-RAY DIFFRACTION | 98 | 3.6582-3.7762 | 0.2475 | 167 | 0.2253 | 3064 | X-RAY DIFFRACTION | 98 | 3.7762-3.9111 | 0.2251 | 183 | 0.2146 | 3039 | X-RAY DIFFRACTION | 98 | 3.9111-4.0676 | 0.2499 | 152 | 0.2065 | 3041 | X-RAY DIFFRACTION | 98 | 4.0676-4.2525 | 0.2232 | 149 | 0.1945 | 3059 | X-RAY DIFFRACTION | 98 | 4.2525-4.4765 | 0.2457 | 164 | 0.2026 | 2961 | X-RAY DIFFRACTION | 98 | 4.4765-4.7566 | 0.1928 | 162 | 0.1804 | 3020 | X-RAY DIFFRACTION | 98 | 4.7566-5.1232 | 0.1943 | 172 | 0.1957 | 3069 | X-RAY DIFFRACTION | 98 | 5.1232-5.6376 | 0.2242 | 175 | 0.2134 | 3102 | X-RAY DIFFRACTION | 98 | 5.6376-6.4507 | 0.2147 | 161 | 0.2066 | 3172 | X-RAY DIFFRACTION | 98 | 6.4507-8.1172 | 0.1922 | 160 | 0.2015 | 3209 | X-RAY DIFFRACTION | 98 | 8.1172-41.3797 | 0.2059 | 168 | 0.1925 | 3352 | X-RAY DIFFRACTION | 98 |
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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 | 0.0777 | -0.016 | -0.0084 | 0.1068 | -0.0256 | 0.0599 | -0.0935 | 0.1751 | -0.0839 | -0.1696 | 0.0031 | -0.2366 | 0.0725 | -0.008 | -0.0657 | 0.166 | -0.0023 | 0.1802 | 0.1292 | -0.085 | 0.0989 | -13.2291 | -48.6327 | 42.4471 | 2 | 0.1368 | 0.0183 | -0.0165 | 0.0277 | -0.0013 | 0.0612 | -0.0843 | 0.1889 | -0.163 | -0.1133 | 0.036 | -0.1155 | 0.0444 | -0.0475 | -0.0531 | 0.1999 | -0.0598 | 0.0651 | 0.1156 | -0.1549 | 0.0536 | -31.1023 | -60.9068 | 42.4167 | 3 | 0.0281 | 0.0017 | 0.0217 | 0.0988 | 0.0456 | 0.1061 | -0.0795 | 0.1262 | 0.1011 | -0.0884 | -0.0358 | 0.1605 | -0.0811 | -0.0015 | -0.0717 | 0.0935 | -0.0518 | -0.1189 | 0.1813 | 0.0982 | 0.0855 | -60.6685 | -17.7309 | 41.2884 | 4 | 0.0523 | 0.0092 | 0.0151 | 0.2164 | -0.0709 | 0.1468 | -0.0904 | 0.1093 | 0.0379 | -0.2278 | -0.0254 | -0.2151 | 0.0751 | 0.034 | -0.1111 | 0.0557 | -0.0193 | 0.1337 | 0.1549 | 0.045 | 0.109 | -9.2387 | -27.3618 | 42.1067 | 5 | 0.1042 | -0.0212 | 0.029 | 0.0223 | -0.0321 | 0.039 | -0.0519 | 0.1467 | 0.1924 | -0.1514 | -0.03 | -0.1118 | 0.0125 | 0.0664 | -0.0438 | 0.1736 | -0.0522 | 0.0798 | 0.1207 | 0.1344 | 0.1206 | -21.5272 | -9.4945 | 41.6872 | 6 | 0.08 | -0.001 | 0.0363 | 0.1384 | 0.0276 | 0.0604 | -0.0394 | 0.1773 | 0.1911 | -0.1598 | -0.0139 | 0.108 | -0.0246 | 0.0501 | -0.0824 | 0.1396 | -0.0714 | -0.0281 | 0.1236 | 0.1595 | 0.0697 | -42.7335 | -5.4923 | 41.2975 | 7 | 0.0752 | -0.0165 | 0.0177 | 0.0303 | 0.0402 | 0.041 | -0.0047 | 0.1233 | -0.1435 | -0.1647 | -0.0521 | 0.0912 | 0.0231 | -0.053 | -0.0686 | 0.2385 | -0.0414 | -0.105 | 0.1256 | -0.1073 | 0.0186 | -52.4153 | -56.9366 | 42.0597 | 8 | 0.0415 | -0.0346 | -0.0309 | 0.0404 | 0.0374 | 0.0833 | -0.1084 | 0.1289 | -0.0424 | -0.1699 | 0.0104 | 0.1765 | -0.0399 | 0.0144 | -0.0574 | 0.2032 | -0.1134 | -0.1677 | 0.1895 | -0.0166 | 0.1196 | -64.671 | -39.0117 | 41.6149 |
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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 A2 | X-RAY DIFFRACTION | 2 | CHAIN B3 | X-RAY DIFFRACTION | 3 | CHAIN C4 | X-RAY DIFFRACTION | 4 | CHAIN D5 | X-RAY DIFFRACTION | 5 | CHAIN E6 | X-RAY DIFFRACTION | 6 | CHAIN F7 | X-RAY DIFFRACTION | 7 | CHAIN G8 | X-RAY DIFFRACTION | 8 | CHAIN H | | | | | | | |
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