Software | Name | Version | Classification |
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X-GEN | | data scalingX-GEN | | data reduction X-PLOR | | model building X-PLOR | 3.1 | refinement X-PLOR | | phasing | | | | |
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Refinement | Resolution: 2→6 Å / Data cutoff high absF: 100000 / Data cutoff low absF: 0.1 / Isotropic thermal model: RESTRAINED / σ(F): 2
| Rfactor | Num. reflection | % reflection | Selection details |
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Rwork | 0.162 | - | - | - |
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obs | 0.162 | 12848 | 81 % | - |
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all | - | 13158 | - | - |
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Rfree | - | - | - | RANDOM |
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Displacement parameters | Biso mean: 15.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.18 Å / Luzzati d res low obs: 5 Å / Luzzati sigma a obs: 0.18 Å |
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Refinement step | Cycle: LAST / Resolution: 2→6 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2026 | 0 | 5 | 137 | 2168 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_bond_d0.015 | | X-RAY DIFFRACTION | x_angle_deg3 | | X-RAY DIFFRACTION | x_dihedral_angle_d24 | | X-RAY DIFFRACTION | x_improper_angle_d1.4 | | X-RAY DIFFRACTION | x_mcbond_it1.36 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it1.86 | 2 | X-RAY DIFFRACTION | x_scbond_it2.88 | 2 | X-RAY DIFFRACTION | x_scangle_it4.33 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.07 Å / Total num. of bins used: 10
| Rfactor | Num. reflection | % reflection |
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Rwork | 0.22 | 909 | - |
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obs | - | - | 59.1 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PARAM19X.PROTOPH19X.PEPX-RAY DIFFRACTION | 2 | PARAM.SO4TOP.SO4X-RAY DIFFRACTION | 3 | TIP3P.PARAMETERTIP3P.TOPOLOGY | | | | | |
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Software | *PLUS Name: X-PLOR / Version: 3.1 / Classification: refinement |
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Refinement | *PLUS σ(F): 2 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 15.9 Å2 |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_angle_deg3 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg24 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg1.4 | | X-RAY DIFFRACTION | x_mcbond_it | 1.5 | X-RAY DIFFRACTION | x_scbond_it | 2 | X-RAY DIFFRACTION | x_mcangle_it | 2 | X-RAY DIFFRACTION | x_scangle_it | 2.5 | | | | | | | | | |
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LS refinement shell | *PLUS Rfactor Rwork: 0.22 |
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