Software | Name | Classification |
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DENZO | data reductionSCALEPACK | data scalingAMoRE | phasingCNS | refinement | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: A-DNA decamer Resolution: 1.4→17 Å / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Parkinson et al. / Details: Maximum likelihood target using amplitudes
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.174 | 1036 | 9.7 % | Random |
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Rwork | 0.167 | - | - | - |
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all | - | 10660 | - | - |
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obs | - | 10660 | 97.5 % | - |
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Displacement parameters | Biso mean: 21.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.542 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.174 Å2 | 0 Å2 |
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3- | - | - | -0.632 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.16 Å | 0.14 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.14 Å | 0.12 Å |
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Refinement step | Cycle: LAST / Resolution: 1.4→17 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 416 | 0 | 128 | 544 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.009 | X-RAY DIFFRACTION | c_angle_deg1.51 | X-RAY DIFFRACTION | c_dihedral_angle_d27.46 | X-RAY DIFFRACTION | c_improper_angle_d1.62 | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Refine-ID | Total num. of bins used | % reflection obs (%) |
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1.4-1.45 | 0.2828 | 79 | 0.2589 | X-RAY DIFFRACTION | 10 | 0.941 | 1.45-1.51 | 0.2369 | 106 | 0.2201 | X-RAY DIFFRACTION | 10 | 0.954 | 1.51-1.58 | 0.2271 | 105 | 0.2036 | X-RAY DIFFRACTION | 10 | 0.965 | 1.58-1.66 | 0.1923 | 106 | 0.1653 | X-RAY DIFFRACTION | 10 | 0.975 | 1.66-1.76 | 0.2111 | 107 | 0.1627 | X-RAY DIFFRACTION | 10 | 0.984 | 1.76-1.9 | 0.1683 | 90 | 0.1595 | X-RAY DIFFRACTION | 10 | 0.983 | 1.9-2.09 | 0.2062 | 111 | 0.1728 | X-RAY DIFFRACTION | 10 | 0.991 | 2.09-2.39 | 0.1807 | 108 | 0.1709 | X-RAY DIFFRACTION | 10 | 0.995 | 2.39-3.01 | 0.1827 | 126 | 0.173 | X-RAY DIFFRACTION | 10 | 0.998 | 3.01-17 | 0.1307 | 98 | 0.1497 | X-RAY DIFFRACTION | 10 | 0.998 |
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Software | *PLUS Name: CNS / 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_deg27.46 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.62 | | | | |
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