Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-3000 | | data reductionHKL-3000 | | data scalingCNS | | phasing | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.3→24.01 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 134653.74 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber Details: THE FOLLOWING SIDE CHAIN ATOMS HAVE WEAK DENSITY AND ARE PROBABLY DISORDERED: HIS47:CD2,ND1,CE1,NE2 GLU49:CD,OE1,OE2 ARG56:NE,CZ,NH1,NH2 LYS94:CE,NZ GLU97:CD,OE1,OE2
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.183 | 3243 | 9.7 % | RANDOM |
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Rwork | 0.169 | - | - | - |
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obs | 0.169 | 33541 | 94.8 % | - |
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all | - | 33541 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 47.2274 Å2 / ksol: 0.413536 e/Å3 |
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Displacement parameters | Biso mean: 11 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.7 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.91 Å2 | 0 Å2 |
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3- | - | - | -1.61 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.13 Å | 0.12 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | - | -0.02 Å |
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Refinement step | Cycle: LAST / Resolution: 1.3→24.01 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 579 | 0 | 43 | 116 | 738 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.006 | | X-RAY DIFFRACTION | c_angle_deg2.1 | | X-RAY DIFFRACTION | c_dihedral_angle_d22 | | X-RAY DIFFRACTION | c_improper_angle_d1.31 | | X-RAY DIFFRACTION | c_mcbond_it0.94 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.39 | 2 | X-RAY DIFFRACTION | c_scbond_it1.69 | 2 | X-RAY DIFFRACTION | c_scangle_it2.46 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.3→1.38 Å / Rfactor Rfree error: 0.008 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.18 | 461 | 10.3 % |
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Rwork | 0.176 | 4007 | - |
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obs | - | 4007 | 76.2 % |
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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 | hem.paramhem.top | | | | | |
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