Software | Name | Version | Classification |
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DENZO | | data reductionSCALEPACK | | data scalingSHARP | | phasingCNS | 1 | refinement | | | |
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Refinement | Resolution: 2→19.79 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 2467211.36 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.208 | 3775 | 10 % | RANDOM |
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Rwork | 0.177 | - | - | - |
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all | 0.177 | 37802 | - | - |
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obs | 0.177 | 37802 | 93.3 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 55.21 Å2 / ksol: 0.3997 e/Å3 |
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Displacement parameters | Biso mean: 20.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.03 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.85 Å2 | 0 Å2 |
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3- | - | - | -2.88 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.23 Å | 0.19 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.13 Å | 0.07 Å |
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Refinement step | Cycle: LAST / Resolution: 2→19.79 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3876 | 0 | 12 | 487 | 4375 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.005 | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.1 | | X-RAY DIFFRACTION | c_improper_angle_d0.73 | | X-RAY DIFFRACTION | c_mcbond_it1.32 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.08 | 2 | X-RAY DIFFRACTION | c_scbond_it2.02 | 2 | X-RAY DIFFRACTION | c_scangle_it2.99 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.13 Å / Rfactor Rfree error: 0.009 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.226 | 629 | 10 % |
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Rwork | 0.177 | 5664 | - |
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obs | - | - | 95.1 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PAPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAWATER.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | | |
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg22.1 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.73 | | | | |
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