Software | Name | Version | Classification |
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CNS | 1.1 | refinementBlu-Ice | | data collectionSCALEPACK | | data scalingSOLVE | | phasing | | | |
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Refinement | Method to determine structure: MAD / Resolution: 2.3→58.03 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 2025344.89 / 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 | 0.259 | 3147 | 4.9 % | RANDOM |
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Rwork | 0.232 | - | - | - |
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obs | 0.232 | 64535 | 99.6 % | - |
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all | - | 64798 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 45.3626 Å2 / ksol: 0.349872 e/Å3 |
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Displacement parameters | Biso mean: 58.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.23 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 15.82 Å2 | 0 Å2 |
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3- | - | - | -15.59 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.35 Å | 0.29 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.35 Å | 0.25 Å |
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Refinement step | Cycle: LAST / Resolution: 2.3→58.03 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2615 | 0 | 0 | 47 | 2662 |
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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_deg1.2 | X-RAY DIFFRACTION | c_dihedral_angle_d19.1 | X-RAY DIFFRACTION | c_improper_angle_d0.7 | | | | |
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LS refinement shell | Resolution: 2.5→2.59 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.33 | 312 | 4.8 % |
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Rwork | 0.28 | 10257 | - |
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obs | - | 6426 | 99.9 % |
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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.PARAM | | | |
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