Software | Name | Version | Classification |
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AMoRE | | phasingCNS | 0.9 | refinementDENZO | | data reductionSCALEPACK | | data scaling | | | |
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Refinement | Resolution: 1.9→22.4 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 2037142.52 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.247 | 8631 | 10 % | RANDOM |
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Rwork | 0.217 | - | - | - |
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obs | 0.217 | 86406 | 83.5 % | - |
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all | - | 86406 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 44.37 Å2 / ksol: 0.357 e/Å3 |
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Displacement parameters | Biso mean: 30.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.96 Å2 | 0 Å2 | 0.64 Å2 |
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2- | - | -2.91 Å2 | 0 Å2 |
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3- | - | - | -0.05 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.21 Å | 0.18 Å |
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Refinement step | Cycle: LAST / Resolution: 1.9→22.4 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 9594 | 0 | 228 | 500 | 10322 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.013 | | X-RAY DIFFRACTION | c_angle_deg1.7 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.5 | | X-RAY DIFFRACTION | c_improper_angle_d1.04 | | X-RAY DIFFRACTION | c_mcbond_it0.87 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.52 | 2 | X-RAY DIFFRACTION | c_scbond_it1.09 | 2 | X-RAY DIFFRACTION | c_scangle_it1.7 | 2.5 | | | | | | | | |
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Refine LS restraints NCS | NCS model details: CONSTR |
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LS refinement shell | Resolution: 1.9→2.02 Å / Rfactor Rfree error: 0.008 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.279 | 1166 | 10.3 % |
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Rwork | 0.249 | 10189 | - |
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obs | - | - | 66.3 % |
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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 | PARAM.DUBW.LIGTOPO.DUBW | | | |
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Software | *PLUS Name: CNS / Version: 0.9 / 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: 30.8 Å2 |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_angle_deg1.7 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg24.5 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg1.04 | | X-RAY DIFFRACTION | c_mcbond_it | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | | | | | | | | | |
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LS refinement shell | *PLUS Rfactor Rfree: 0.279 / % reflection Rfree: 10.3 % / Rfactor Rwork: 0.249 |
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