Software | Name | Version | Classification |
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SOLVE | | phasingSHARP | | phasingSHELXL | | refinementMOSFLM | | data reduction CCP4 | (SCALA)data scaling | | | | | |
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Refinement | Method to determine structure: MIR / Resolution: 1.7→100 Å / Num. parameters: 9088 / Num. restraintsaints: 8445 / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER Details: TER LYS: C-TERMINAL RESIDUES OF CHAIN A ASN 133, HIS 134, GLY 135 AND LYS 136 WERE NOT SEEN IN DENSITY HIS: C-TERMINAL RESIDUES OF CHAIN B GLY 135 AND LYS 136 WERE NOT SEEN IN DENSITY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2588 | 2588 | 5 % | 5% OF DATA |
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all | 0.2148 | 44062 | - | - |
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obs | 0.2129 | - | 97.8 % | - |
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Solvent computation | Solvent model: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-228 |
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Refine analyze | Num. disordered residues: 1 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 2268 |
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Refinement step | Cycle: LAST / Resolution: 1.7→100 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2053 | 0 | 0 | 218 | 2271 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | s_bond_d0.009 | X-RAY DIFFRACTION | s_angle_d0.02 | X-RAY DIFFRACTION | s_similar_dist | X-RAY DIFFRACTION | s_from_restr_planes0.26 | X-RAY DIFFRACTION | s_zero_chiral_vol0.037 | X-RAY DIFFRACTION | s_non_zero_chiral_vol0.046 | X-RAY DIFFRACTION | s_anti_bump_dis_restr0.008 | X-RAY DIFFRACTION | s_rigid_bond_adp_cmpnt | X-RAY DIFFRACTION | s_similar_adp_cmpnt | X-RAY DIFFRACTION | s_approx_iso_adps | | | | | | | | | | |
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Software | *PLUS Name: SHELXL-96 / Classification: refinement |
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Refinement | *PLUS Rfactor obs: 0.215 / Rfactor Rfree: 0.259 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | s_angle_d | X-RAY DIFFRACTION | s_angle_deg1.89 | | |
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