Software | Name | Version | Classification |
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CBASS | | data collectionSHELX | | model buildingSHARP | | phasingCNS | 1.1 | refinementHKL-2000 | | data reductionSCALEPACK | | data scalingSHELX | | phasing | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.86→45.54 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 87742.23 / 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 | 0.239 | 2140 | 5.1 % | RANDOM |
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Rwork | 0.214 | - | - | - |
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obs | 0.214 | 42306 | 79.9 % | - |
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all | - | 44542 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 28.0945 Å2 / ksol: 0.324767 e/Å3 |
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Displacement parameters | Biso mean: 22.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.32 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 4.43 Å2 | 0 Å2 |
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3- | - | - | -5.75 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.26 Å | 0.22 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: 1.86→45.54 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3926 | 0 | 0 | 312 | 4238 |
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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_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.6 | | X-RAY DIFFRACTION | c_improper_angle_d0.86 | | X-RAY DIFFRACTION | c_mcbond_it1.26 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.86 | 2 | X-RAY DIFFRACTION | c_scbond_it2.27 | 2 | X-RAY DIFFRACTION | c_scangle_it3.44 | 2.5 | | | | | | | | |
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Refine LS restraints NCS | NCS model details: NONE |
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LS refinement shell | Resolution: 1.86→1.98 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.271 | 290 | 5 % |
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Rwork | 0.231 | 5487 | - |
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obs | - | 4250 | 66.5 % |
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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 | 3 | water_rep.paramwater.topX-RAY DIFFRACTION | 4 | ion.paramion.top | | | | | |
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