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Table 2 X-ray data and refinement statistics for the EcDHNA:NP structure [PDB:2O90]

From: Crystallographic and molecular dynamics simulation analysis of Escherichia coli dihydroneopterin aldolase

Data Overall Last shell
Resolution range (Å) 30.0-1.07 1.11-1.07
Completeness (%) 95.1 64.6
Redundancy 9.1  
I/σ(I) 40.8 2.3
R scaling a 0.043 0.309
Refinement All data I ≥ 2σ(I)
Reflections used for refinement 53895 45617
Reflections used for Rfree 2832 2390
Number of least-squares parameters 9680  
Crystallographic Rb 0.130 0.118
R free c 0.150 0.137
Structure   
Number of protein atoms/average B factor (Å2) 1001/13.3
Number of ligand atoms/average B factor (Å2) 23/13.2
Number of water oxygen atoms/average B factor (Å2) 279/37.5
RMSD from ideal geometry:  
 Bond distances (Å) 0.019
 Angle distances (Å) 0.034
Ramachandran plot:  
 Most favored φ/ψ angles (%) 97.2
 Disallowed φ/ψ angles (%) 0.0
  1. aRscaling = Σ|I- < I > |/ΣI. bCrystallographic R = Σhkl | |Fo| - |Fc| | / Σhkl |Fo|. cRfree is calculated from 5% of data randomly chosen and not included in refinement.