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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 (Ã…)

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 (Ã…2)

1001/13.3

Number of ligand atoms/average B factor (Ã…2)

23/13.2

Number of water oxygen atoms/average B factor (Ã…2)

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.