Software | Name | Version | Classification |
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DENZO | | data reductionSCALEPACK | | data scalingAMoRE | | phasing X-PLOR | 3.851 | refinement | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→15 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 454051 / Data cutoff low absF: 0 / Cross valid method: THROUGHOUT / σ(F): 2 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.214 | 2145 | 9.9 % | RANDOM |
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Rwork | 0.177 | - | - | - |
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all | - | 21630 | - | - |
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obs | - | 21630 | 94.5 % | - |
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Displacement parameters | Biso mean: 14 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.15 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.94 Å2 | 0 Å2 |
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3- | - | - | -0.79 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.19 Å | 0.17 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | - | -0.06 Å |
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Refinement step | Cycle: LAST / Resolution: 1.7→15 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1655 | 0 | 30 | 129 | 1814 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_bond_d0.005 | | X-RAY DIFFRACTION | x_angle_deg1.1 | | X-RAY DIFFRACTION | x_torsion_deg23.3 | | X-RAY DIFFRACTION | x_torsion_impr_deg0.73 | | X-RAY DIFFRACTION | x_mcbond_it1.14 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it1.76 | 2 | X-RAY DIFFRACTION | x_scbond_it2.1 | 2 | X-RAY DIFFRACTION | x_scangle_it3.27 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.7→1.81 Å / Rfactor Rfree error: 0.012 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.233 | 353 | 10 % |
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Rwork | 0.215 | 3162 | - |
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obs | - | - | 94.1 % |
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Xplor file | Serial no: 1 / Param file: protein_rep.param, water_rep.param / Topol file: protein.top |
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Software | *PLUS Name: X-PLOR / Version: 3.851 / Classification: refinement |
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Refinement | *PLUS Lowest resolution: 15 Å / σ(F): 2 / % reflection Rfree: 9.9 % / Rfactor obs: 0.177 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 14 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_deg1.1 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg24.4 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg1.58 | | 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 Rfree: 0.233 / % reflection Rfree: 10 % / Rfactor Rwork: 0.215 |
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