ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.2精密化 | XDS | | データ削減 | XSCALE | | 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 / 解像度: 1.45→46.04 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.948 / SU R Cruickshank DPI: 0.077 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.083 / SU Rfree Blow DPI: 0.081 / SU Rfree Cruickshank DPI: 0.077
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.228 | 4375 | 5.01 % | RANDOM |
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Rwork | 0.202 | - | - | - |
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obs | 0.203 | 87276 | 100 % | - |
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原子変位パラメータ | Biso mean: 34.92 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.4091 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.387 Å2 | 0 Å2 |
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3- | - | - | 1.7961 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.24 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.45→46.04 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3726 | 0 | 0 | 580 | 4306 |
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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_d0.009 | 4221 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.04 | 5779 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1604 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 182 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 603 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 4221 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.36 | | | | X-RAY DIFFRACTION | t_other_torsion19.36 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 563 | 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 | 5796 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.45→1.49 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.231 | 298 | 4.67 % |
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Rwork | 0.236 | 6086 | - |
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all | 0.236 | 6384 | - |
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obs | - | - | 99.94 % |
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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 | 0.4043 | 0.6544 | -0.2737 | 2.0003 | -0.8667 | 1.3208 | -0.0713 | -0.0066 | -0.101 | -0.1526 | -0.0886 | -0.1904 | 0.0726 | 0.0837 | 0.1599 | -0.0338 | 0.0221 | 0.0259 | -0.0205 | 0.0037 | -0.0294 | 2.6884 | 1.2059 | 124.976 | 2 | 1.9784 | -0.8123 | 0.7199 | 0.6035 | -0.445 | 0.7498 | -0.1367 | 0.0707 | 0.0801 | 0.0452 | -0.0273 | -0.0974 | -0.0978 | 0.0426 | 0.1641 | -0.0143 | -0.0132 | -0.0068 | 0.0082 | 0.0188 | -0.0272 | 9.512 | -9.8105 | 94.8255 | 3 | 0.4778 | 0.6279 | -0.8636 | 0 | -0.1521 | 0 | 0.004 | 0.0216 | -0.0377 | 0.001 | 0.0144 | -0.0792 | 0.0162 | 0.0163 | -0.0184 | 0.0017 | -0.0059 | 0.036 | 0.0272 | 0.0066 | -0.0384 | 10.8512 | 1.6588 | 133.128 | 4 | 0 | 0.4406 | 0.0186 | 0 | -0.3405 | 0.002 | 0.0003 | -0.0181 | 0.0649 | 0.0176 | 0.0153 | -0.0212 | 0.0004 | 0.0106 | -0.0155 | 0.0232 | 0.0335 | -0.0187 | -0.0093 | -0.0136 | -0.026 | 12.4018 | -2.2784 | 109.256 |
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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 | { A|* }2 | X-RAY DIFFRACTION | 2 | { B|* }3 | X-RAY DIFFRACTION | 3 | { C|* }4 | X-RAY DIFFRACTION | 4 | { D|* } | | | |
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