ソフトウェア | 名称 | バージョン | 分類 |
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XDS | (VERSION January 19データ削減 | SCALA | | データスケーリング | BUSTER | 2.11.5精密化 | PHASER | | 位相決定 | | |
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精密化 | 解像度: 1.8→40 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.9468 / SU R Cruickshank DPI: 0.106 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.11 / SU Rfree Blow DPI: 0.1 / SU Rfree Cruickshank DPI: 0.099
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2002 | 7796 | 5.02 % | RANDOM |
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Rwork | 0.1809 | - | - | - |
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obs | 0.1819 | 155361 | 99.52 % | - |
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原子変位パラメータ | Biso mean: 35.64 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.2585 Å2 | 0 Å2 | -2.0604 Å2 |
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2- | - | -4.6204 Å2 | 0 Å2 |
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3- | - | - | 1.362 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.205 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 10170 | 0 | 1471 | 1287 | 12928 |
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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 | 10659 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.01 | 14594 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 3615 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 239 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 1543 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 10659 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 2 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion3.46 | | | | X-RAY DIFFRACTION | t_other_torsion14.95 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 1435 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | 30 | HARMONIC1 | 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 | 12624 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.85 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2321 | 604 | 5.25 % |
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Rwork | 0.2141 | 10907 | - |
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all | 0.215 | 11511 | - |
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obs | - | - | 99.52 % |
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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 | 0.3902 | -0.2517 | -0.2434 | 0 | -0.0679 | 0.0216 | -0.0057 | 0.022 | -0.0223 | -0.0153 | 0.0078 | 0.0549 | 0.0209 | -0.0244 | -0.0021 | 0.0106 | 0.046 | -0.0347 | 0.0442 | 0.0584 | -0.0113 | -21.7295 | 30.7499 | 56.7685 | 2 | 0.0595 | 0.4933 | 0.1569 | 0.1223 | 0.2775 | 0.1102 | 0.0048 | -0.0069 | -0.0229 | 0.0234 | 0.0119 | 0.0804 | 0.0378 | -0.0155 | -0.0167 | -0.0174 | -0.0395 | -0.0236 | 0.016 | 0.0192 | 0.0577 | -19.6046 | 116.985 | 98.3668 | 3 | 0.3589 | -0.6299 | -0.1992 | 0.1209 | 0.0577 | 0.1719 | -0.0012 | -0.0198 | 0.0274 | -0.0005 | -0.004 | 0.0155 | -0.0197 | 0.0183 | 0.0052 | 0.0044 | 0.0086 | -0.0087 | 0.0151 | 0.0326 | -0.0119 | -19.3092 | 58.0752 | 72.2126 | 4 | 0.4734 | 1.0003 | -0.3233 | 0.1661 | -0.3247 | 2.186 | 0.018 | -0.013 | -0.0409 | -0.0109 | -0.015 | 0.0234 | -0.0058 | 0.0557 | -0.003 | -0.0022 | -0.0538 | -0.0029 | 0.0528 | 0.0162 | -0.0195 | -7.316 | 106.064 | 77.5861 | 5 | -0.0279 | -0.9078 | 0.1541 | 0.8548 | -0.646 | 0.1515 | 0.0013 | -0.0081 | 0.0066 | 0.013 | -0.0089 | -0.011 | -0.0041 | -0.0001 | 0.0076 | 0.008 | 0.0161 | 0.0118 | 0.0033 | 0.0143 | 0.0079 | -13.7473 | 70.4714 | 21.0648 | 6 | 1.636 | 0.6898 | -0.799 | 0.1115 | 0.0018 | 0.5513 | -0.005 | -0.0161 | 0.0132 | -0.0008 | -0.0071 | 0.006 | -0.0016 | -0.022 | 0.0121 | 0.0083 | 0.0109 | 0.0208 | 0.0034 | -0.0221 | 0.0378 | -1.0433 | 64.6169 | 38.7724 | 7 | 0.1226 | -0.4896 | -0.4871 | 0 | -0.0448 | 1.7188 | 0.003 | 0.0174 | -0.0063 | -0.0007 | 0.0021 | -0.0014 | -0.0082 | 0.0044 | -0.0051 | 0.0252 | 0.0149 | 0.0122 | -0.0166 | 0.0213 | -0.0147 | -3.2315 | 50.2902 | 2.3244 | 8 | 0.448 | -0.025 | 0.0715 | 1.9349 | -0.873 | 0.1085 | 0.0116 | -0.0167 | -0.0263 | -0.0181 | -0.0068 | -0.0078 | 0.005 | -0.0027 | -0.0048 | 0.0534 | -0.0063 | -0.0211 | 0.0141 | -0.0038 | -0.0729 | 10.1936 | 40.5831 | 26.131 | 9 | 0.3047 | 0.565 | -0.0622 | 0.0727 | -0.2899 | 0.1214 | 0.011 | 0.0053 | -0.0536 | 0.0075 | 0.0111 | -0.0171 | 0.0354 | 0.0518 | -0.0222 | -0.007 | -0.0233 | -0.0162 | 0.0527 | 0.0305 | 0.0026 | -4.1821 | 38.9959 | 43.5631 | 10 | 0.3592 | -0.0042 | -0.142 | 0.3032 | -0.681 | 0.1062 | -0.0191 | -0.0131 | 0.0175 | 0.0092 | -0.0205 | -0.0301 | 0.0007 | 0.0352 | 0.0396 | 0.0046 | 0.0418 | 0.0232 | -0.0047 | 0.0411 | 0.0447 | -6.0678 | 101.61 | 111.4369 | 11 | 0.5106 | 0.4597 | -0.2828 | 0.6131 | -0.2836 | -0.1347 | -0.0078 | -0.0356 | 0.0269 | 0.0183 | 0.0016 | -0.0005 | -0.008 | -0.0077 | 0.0062 | 0.0046 | -0.0044 | 0.0277 | 0.0164 | 0.0123 | 0.0131 | -14.7658 | 66.85 | 58.9656 | 12 | -0.6461 | -0.6154 | 0.7298 | 1.8612 | 0.8231 | 0.6567 | -0.003 | 0.0659 | 0.006 | 0.0137 | -0.0014 | 0.0191 | 0.0029 | 0.0104 | 0.0043 | 0.0571 | 0.0188 | -0.0069 | -0.0334 | -0.0189 | -0.0329 | -8.3069 | 86.6412 | 81.6866 |
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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 | { H|1 H|118 }2 | X-RAY DIFFRACTION | 2 | { K|1 K|118 }3 | X-RAY DIFFRACTION | 3 | { H|119 H|218 }4 | X-RAY DIFFRACTION | 4 | { K|119 K|217 }5 | X-RAY DIFFRACTION | 5 | { H|237 H|341 }6 | X-RAY DIFFRACTION | 6 | { K|237 K|341 }7 | X-RAY DIFFRACTION | 7 | { H|342 H|444 }8 | X-RAY DIFFRACTION | 8 | { K|342 K|444 }9 | X-RAY DIFFRACTION | 9 | { L|1 L|110 }10 | X-RAY DIFFRACTION | 10 | { M|1 M|110 }11 | X-RAY DIFFRACTION | 11 | { L|111 L|214 }12 | X-RAY DIFFRACTION | 12 | { M|111 M|214 } | | | | | | | | | | | |
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