ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | SHELX | | モデル構築 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | ARP/wARP | | モデル構築 | Coot | | モデル構築 | BUSTER | 2.10.0精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | SHELX | | 位相決定 | 直接法 | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.11→29.58 Å / Cor.coef. Fo:Fc: 0.9527 / Cor.coef. Fo:Fc free: 0.9424 / SU R Cruickshank DPI: 0.185 / Isotropic thermal model: isotropic / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2055 | 1004 | 5.13 % | RANDOM |
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Rwork | 0.1756 | - | - | - |
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all | 0.1771 | 19579 | - | - |
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obs | 0.1771 | 19579 | 99.97 % | - |
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原子変位パラメータ | Biso mean: 40.77 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.401 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.401 Å2 | 0 Å2 |
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3- | - | - | -2.8021 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.257 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.11→29.58 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2351 | 0 | 0 | 97 | 2448 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
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X-RAY DIFFRACTION | t_bond_d0.012 | 2397 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.03 | 3234 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1128 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 59 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 356 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 2397 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.78 | | | | X-RAY DIFFRACTION | t_other_torsion2.84 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 296 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 2741 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.11→2.22 Å / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2258 | 127 | 4.47 % |
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Rwork | 0.1929 | 2712 | - |
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all | 0.1944 | 2839 | - |
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obs | - | 2839 | 99.97 % |
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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 | 3.6431 | 0.2395 | 2.214 | 2.7729 | -0.9466 | 4.2861 | -0.2332 | -0.4696 | 0.3836 | 0.3846 | -0.0591 | 0.0394 | -0.3553 | -0.4731 | 0.2924 | -0.0121 | 0.0091 | -0.099 | -0.1142 | -0.0638 | -0.0131 | -8.0238 | 21.1762 | 28.5686 | 2 | -0.1621 | -0.6307 | 2.3405 | 2.6782 | -1.52 | 0.0907 | -0.0582 | 0.0566 | -0.0465 | 0.1627 | -0.1342 | 0.107 | 0.111 | 0.0382 | 0.1923 | 0.053 | -0.0047 | -0.0384 | -0.0684 | 0.0174 | 0.0857 | -1.8685 | 10.1133 | 27.2875 | 3 | 2.3515 | -0.1037 | 0.5799 | 4.9507 | 0.9707 | 4.7357 | -0.1603 | 0.1564 | 0.0508 | 0.0055 | 0.1961 | -0.2648 | 0.2096 | 0.3637 | -0.0358 | -0.1236 | -0.0432 | -0.0123 | -0.0179 | 0.0134 | 0.0147 | 2.1674 | 11.9385 | 17.419 | 4 | 3.7698 | -0.3601 | 1.0314 | 1.9755 | -0.7501 | 3.2281 | -0.0987 | 0.1309 | 0.0829 | -0.0394 | -0.042 | -0.3031 | 0.0741 | 0.3545 | 0.1406 | -0.0547 | -0.0278 | -0.029 | -0.0534 | 0.0148 | -0.0347 | -2.5335 | 11.7284 | 13.499 | 5 | 2.4817 | -1.3362 | 2.0719 | -0.4075 | 1.9129 | 5.88 | -0.0154 | -0.0623 | 0.1933 | 0.1926 | -0.0915 | -0.2163 | 0.0292 | -0.0635 | 0.1068 | -0.0164 | -0.0221 | -0.0715 | -0.1076 | 0.0021 | -0.0057 | -7.0923 | 16.5779 | 22.4026 | 6 | 3.8277 | 0.2937 | -0.9027 | 4.8428 | 0.2067 | 3.0417 | 0.0072 | 0.4358 | 0.2621 | -0.5663 | -0.0172 | 0.4813 | -0.4477 | -0.2181 | 0.01 | 0.0249 | 0.038 | -0.1088 | -0.0793 | 0.0094 | -0.0604 | -27.6613 | 19.6178 | -6.4567 | 7 | 0.1625 | -0.1846 | 2.7362 | 4.404 | 0.3404 | 0.1424 | 0.0435 | 0.447 | 0.0432 | -0.5474 | -0.0063 | -0.1277 | 0.2086 | 0.0207 | -0.0371 | 0.0457 | -0.0225 | 0.0093 | -0.0107 | -0.0453 | -0.0783 | -22.642 | 5.9493 | -6.8427 | 8 | 3.717 | 1.4618 | 2.5963 | 3.9096 | -0.1972 | 0.9271 | 0.0094 | -0.1846 | -0.0363 | 0.1661 | 0.089 | 0.1548 | 0.0526 | 0.0643 | -0.0984 | -0.0405 | -0.0129 | 0.0246 | -0.0535 | -0.0138 | -0.0308 | -25.1803 | 3.4341 | 6.2214 | 9 | 1.1577 | 1.796 | 1.4382 | 2.9537 | 1.6146 | 1.2515 | -0.1349 | 0.0962 | -0.2383 | 0.0932 | 0.0623 | -0.0992 | 0.1489 | 0.0253 | 0.0726 | -0.0174 | -0.024 | 0.0335 | -0.0059 | -0.0361 | 0.0582 | -21.5883 | -1.4854 | 2.2205 | 10 | 1.389 | -0.7349 | 1.2922 | 2.2398 | 0.1639 | 2.4811 | -0.0337 | 0.1015 | 0.0568 | -0.1481 | -0.0227 | 0.0831 | -0.0486 | 0.0507 | 0.0565 | -0.0162 | -0.0114 | -0.0053 | -0.0464 | -0.0063 | -0.0278 | -21.3046 | 13.3354 | 0.681 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | { A|1 - A|40 } | A1 - 40 | 2 | X-RAY DIFFRACTION | 2 | { A|41 - A|54 } | A41 - 54 | 3 | X-RAY DIFFRACTION | 3 | { A|55 - A|69 } | A55 - 69 | 4 | X-RAY DIFFRACTION | 4 | { A|70 - A|114 } | A70 - 114 | 5 | X-RAY DIFFRACTION | 5 | { A|115 - A|148 } | A115 - 148 | 6 | X-RAY DIFFRACTION | 6 | { B|1 - B|36 } | B1 - 36 | 7 | X-RAY DIFFRACTION | 7 | { B|37 - B|60 } | B37 - 60 | 8 | X-RAY DIFFRACTION | 8 | { B|61 - B|72 } | B61 - 72 | 9 | X-RAY DIFFRACTION | 9 | { B|73 - B|97 } | B73 - 97 | 10 | X-RAY DIFFRACTION | 10 | { B|98 - B|148 } | B98 - 148 | | | | | | | | | | |
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