Software | Name | Version | Classification |
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PHASES | | phasing X-PLOR | 3.851 | refinementFRAMBO | | data collectionSADIE | | data scalingSAINT | | data scaling | | | | |
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Refinement | Resolution: 2→14.97 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 667176.13 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.244 | 3926 | 10 % | RANDOM |
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Rwork | 0.169 | - | - | - |
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obs | 0.169 | 39143 | 74.8 % | - |
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all | - | 124509 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 40.37 Å2 / ksol: 0.342 e/Å3 |
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Displacement parameters | Biso mean: 25.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.07 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.97 Å2 | 0 Å2 |
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3- | - | - | 3.03 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.29 Å | 0.21 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.25 Å | 0.24 Å |
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Refinement step | Cycle: LAST / Resolution: 2→14.97 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 6530 | 0 | 0 | 145 | 6675 |
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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_d1.3 | | X-RAY DIFFRACTION | x_dihedral_angle_d24.5 | | X-RAY DIFFRACTION | x_improper_angle_d0.64 | | X-RAY DIFFRACTION | x_mcbond_it1.78 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it2.66 | 2 | X-RAY DIFFRACTION | x_scbond_it3.04 | 2 | X-RAY DIFFRACTION | x_scangle_it4.35 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.12 Å / Rfactor Rfree error: 0.014 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.294 | 427 | 10 % |
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Rwork | 0.249 | 3839 | - |
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obs | - | - | 49.8 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOP | | | |
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Software | *PLUS Name: X-PLOR / Version: 3.851 / Classification: refinement |
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Refinement | *PLUS σ(F): 2 / % reflection Rfree: 10 % |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 25.5 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_d | | X-RAY DIFFRACTION | x_angle_deg1.32 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg24.5 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg0.64 | | X-RAY DIFFRACTION | x_mcbond_it1.78 | 1.5 | X-RAY DIFFRACTION | x_scbond_it3.04 | 2 | X-RAY DIFFRACTION | x_mcangle_it2.66 | 2 | X-RAY DIFFRACTION | x_scangle_it4.35 | 2.5 | | | | | | | | | | |
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LS refinement shell | *PLUS Rfactor Rfree: 0.294 / % reflection Rfree: 10 % / Rfactor Rwork: 0.249 |
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