Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-2000 | | data reductionSCALEPACK | | data scalingSOLVE | | phasing | | | |
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Refinement | Method to determine structure : MAD / Resolution: 2→38.48 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 197140.07 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber / Details: BULK SOLVENT MODEL USED
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.235 | 6917 | 9.9 % | RANDOM |
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Rwork![](img/lk-wikipe.gif) | 0.195 | - | - | - |
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all![](img/lk-wikipe.gif) | 0.238 | - | - | - |
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obs | 0.23 | 69609 | 96.8 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 36.8924 Å2 / ksol: 0.33628 e/Å3 |
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Displacement parameters | Biso mean: 18.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.33 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.88 Å2 | 0 Å2 |
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3- | - | - | 0.55 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.26 Å | 0.21 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.17 Å | 0.12 Å |
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Refinement step | Cycle: LAST / Resolution: 2→38.48 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 4354 | 0 | 0 | 282 | 4636 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.005 | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.3 | | X-RAY DIFFRACTION | c_improper_angle_d0.86 | | X-RAY DIFFRACTION | c_mcbond_it1.34 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.04 | 2 | X-RAY DIFFRACTION | c_scbond_it2.23 | 2 | X-RAY DIFFRACTION | c_scangle_it3.24 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.13 Å / Rfactor Rfree error: 0.008 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.264 | 1096 | 9.9 % |
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Rwork | 0.221 | 9967 | - |
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obs | - | - | 92.4 % |
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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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