ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.11.6精密化 | MOSFLM | | データ削減 | SCALA | | 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: 2YOP 解像度: 1.84→48.48 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.926 / SU R Cruickshank DPI: 0.136 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.137 / SU Rfree Blow DPI: 0.121 / SU Rfree Cruickshank DPI: 0.121
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.23 | 3465 | 4.99 % | RANDOM |
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Rwork | 0.212 | - | - | - |
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obs | 0.213 | 69451 | 97.8 % | - |
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原子変位パラメータ | Biso mean: 39.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.6319 Å2 | 0 Å2 | -1.4078 Å2 |
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2- | - | 5.3737 Å2 | 0 Å2 |
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3- | - | - | -2.7418 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.29 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.84→48.48 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5213 | 0 | 0 | 423 | 5636 |
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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_d0.008 | 5320 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.01 | 7172 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1866 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 137 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 762 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 5320 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.23 | | | | X-RAY DIFFRACTION | t_other_torsion18.18 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 696 | 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 | 6244 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.84→1.89 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.23 | 231 | 5.23 % |
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Rwork | 0.223 | 4186 | - |
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all | 0.224 | 4417 | - |
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obs | - | - | 84.16 % |
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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 | -0.076 | -0.314 | 0.3051 | 1.4148 | -0.6435 | 0.1936 | -0.0022 | 0.0333 | 0.1029 | -0.165 | -0.0506 | -0.1227 | 0.0446 | -0.0225 | 0.0527 | -0.052 | -0.0148 | 0.0354 | -0.0504 | 0.0272 | -0.0555 | -1.7213 | 10.2291 | -43.467 | 2 | 0.0648 | 0.511 | -0.2006 | 2.1125 | -0.9999 | 0.1858 | -0.0206 | -0.1027 | -0.0775 | 0.2476 | -0.098 | -0.1764 | -0.0069 | 0.0491 | 0.1186 | -0.0454 | 0.0055 | 0.0016 | -0.0644 | 0.038 | -0.0827 | 13.175 | -23.3167 | 1.121 | 3 | -0.1559 | -0.3406 | 0.4927 | 2.0991 | -0.9014 | 0.1559 | 0.0756 | 0.0382 | 0.1052 | -0.2471 | -0.0558 | -0.1138 | -0.0297 | -0.0152 | -0.0199 | -0.0266 | -0.0099 | 0.1064 | -0.088 | 0.0245 | -0.0618 | 13.1887 | -44.5045 | 1.9137 | 4 | 0.0956 | 0.6424 | -0.3086 | 1.9637 | -0.5825 | -0.0096 | 0.0366 | -0.0871 | -0.1005 | 0.2347 | -0.0818 | -0.1856 | -0.0102 | -0.0052 | 0.0452 | -0.0576 | 0.0094 | -0.0349 | -0.0782 | 0.0364 | -0.0512 | -0.5661 | 31.3249 | -44.435 |
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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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