Software | Name | Version | Classification |
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MAR345 | | data collectionSCALEPACK | | data scalingSHARP | | phasingCNS | 1.1 | refinement | | | |
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Refinement | Method to determine structure: SIRAS / Resolution: 2→21.72 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 1118732.49 / Data cutoff high rms absF: 1118732.49 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.22 | 791 | 5 % | RANDOM |
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Rwork | 0.188 | - | - | - |
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all | 0.19 | 15683 | - | - |
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obs | 0.19 | 15683 | 89.3 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 56.9772 Å2 / ksol: 0.38446 e/Å3 |
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Displacement parameters | Biso mean: 25.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.58 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.25 Å2 | 0 Å2 |
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3- | - | - | -3.33 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.24 Å | 0.2 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.19 Å | 0.17 Å |
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Refinement step | Cycle: LAST / Resolution: 2→21.72 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2330 | 0 | 0 | 189 | 2519 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.007 | | X-RAY DIFFRACTION | c_angle_deg1.1 | | X-RAY DIFFRACTION | c_dihedral_angle_d19.1 | | X-RAY DIFFRACTION | c_improper_angle_d0.77 | | X-RAY DIFFRACTION | c_mcbond_it1.36 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.1 | 2 | X-RAY DIFFRACTION | c_scbond_it2.16 | 2 | X-RAY DIFFRACTION | c_scangle_it3.31 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.07 Å / Rfactor Rfree error: 0 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.245 | 55 | 4.7 % |
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Rwork | 0.219 | 1845 | - |
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obs | - | 1295 | 75 % |
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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.TOPX-RAY DIFFRACTION | 3 | CIS_PEPTIDE.PARAM | | | | | |
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Refinement | *PLUS Highest resolution: 2 Å / Lowest resolution: 21.7 Å / Num. reflection all: 15684 / Num. reflection obs: 14892 / Num. reflection Rfree: 792 / Rfactor Rfree: 0.22 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.006 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg19.1 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.77 | | | | | |
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