Software | Name | Version | Classification |
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HKL-2000 | | data collectionPHENIX | (phenix.refine: 1.9_1692)refinementHKL-2000 | | data reductionHKL-2000 | | data scaling | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.501→27.292 Å / SU ML: 0.1 / σ(F): 1.34 / Phase error: 10.29 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.1299 | 2150 | 5 % |
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Rwork | 0.1126 | - | - |
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obs | 0.1135 | 43012 | 99.8 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Displacement parameters | Biso max: 69.7 Å2 / Biso mean: 20.5269 Å2 / Biso min: 8.92 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.501→27.292 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1551 | 0 | 10 | 164 | 1725 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.006 | 1826 | X-RAY DIFFRACTION | f_angle_d1.078 | 2493 | X-RAY DIFFRACTION | f_chiral_restr0.043 | 257 | X-RAY DIFFRACTION | f_plane_restr0.005 | 346 | X-RAY DIFFRACTION | f_dihedral_angle_d11.866 | 684 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 15 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.5006-1.5355 | 0.1775 | 139 | 0.1222 | 2641 | 2780 | 99 | 1.5355-1.5739 | 0.1316 | 140 | 0.1019 | 2661 | 2801 | 100 | 1.5739-1.6164 | 0.1284 | 140 | 0.093 | 2666 | 2806 | 100 | 1.6164-1.664 | 0.1094 | 141 | 0.0821 | 2673 | 2814 | 99 | 1.664-1.7177 | 0.1114 | 139 | 0.0808 | 2674 | 2813 | 100 | 1.7177-1.7791 | 0.1009 | 142 | 0.0811 | 2687 | 2829 | 100 | 1.7791-1.8503 | 0.118 | 142 | 0.0825 | 2697 | 2839 | 100 | 1.8503-1.9345 | 0.1278 | 142 | 0.0879 | 2697 | 2839 | 100 | 1.9345-2.0364 | 0.1226 | 143 | 0.0901 | 2705 | 2848 | 100 | 2.0364-2.164 | 0.1242 | 143 | 0.1002 | 2727 | 2870 | 100 | 2.164-2.331 | 0.115 | 143 | 0.1087 | 2733 | 2876 | 100 | 2.331-2.5654 | 0.145 | 145 | 0.1295 | 2740 | 2885 | 100 | 2.5654-2.9362 | 0.1606 | 146 | 0.1418 | 2784 | 2930 | 100 | 2.9362-3.6979 | 0.1376 | 148 | 0.1297 | 2801 | 2949 | 100 | 3.6979-27.2968 | 0.12 | 157 | 0.1174 | 2976 | 3133 | 100 |
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