Software | Name | Version | Classification |
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XDS | | data scalingXDS | | data reduction X-PLOR | | model building X-PLOR | 3.851 | refinement X-PLOR | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→10 Å / Rfactor Rfree error: 0.012 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 1
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.25 | 465 | 10.3 % | RANDOM |
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Rwork | 0.21 | - | - | - |
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obs | 0.21 | 4530 | 75 % | - |
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Displacement parameters | Biso mean: 20.9 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 | | Free | Obs |
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Luzzati coordinate error | 0.3 Å | 0.28 Å |
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Luzzati d res low | - | 3.8 Å |
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Luzzati sigma a | 0.15 Å | 0.28 Å |
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Refinement step | Cycle: LAST / Resolution: 2.2→10 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1140 | 0 | 5 | 117 | 1262 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_bond_d0.007 | | X-RAY DIFFRACTION | x_angle_deg1.1 | | X-RAY DIFFRACTION | x_dihedral_angle_d27.8 | | X-RAY DIFFRACTION | x_improper_angle_d0.55 | | X-RAY DIFFRACTION | x_mcbond_it2.62 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it3.93 | 2 | X-RAY DIFFRACTION | x_scbond_it6.29 | 2 | X-RAY DIFFRACTION | x_scangle_it10.59 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2.2→2.31 Å / Rfactor Rfree error: 0.044 / Total num. of bins used: 7
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.281 | 41 | 9.7 % |
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Rwork | 0.263 | 383 | - |
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obs | - | - | 50.7 % |
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Software | *PLUS Name: X-PLOR / Version: 3.851 / Classification: refinement |
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Refinement | *PLUS σ(F): 1 / % reflection Rfree: 10.3 % / Rfactor obs: 0.21 / Rfactor Rfree: 0.25 / Rfactor Rwork: 0.21 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 20.9 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_bond_d0.007 | | X-RAY DIFFRACTION | x_angle_deg1.2 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg27.8 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg0.55 | | 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: 0.281 / % reflection Rfree: 9.7 % / Rfactor Rwork: 0.263 |
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