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Table 1 X-ray data collection, processing and refinement

From: Structure of a VHH isolated from a naïve phage display library

Parameter VHH R419 (PDB Code 6DYX)
Diffraction source CLSi beamline 08ID-1
Wavelength (Å) 0.98
Temperature (K) 100
Space group P6522
a, b, c (Å) 58.28, 58.28, 155.36
α, β, γ (°) 90, 90, 120
Resolution range (Å) 36.145–1.500 (1.540–1.500)
Total no. of reflections 259,791 (16,945)
No. of unique reflections 25,681 (2333)
Completeness (%) 99.200 (91.500)
Redundancy 10.100 (7.100)
I/σ(I)〉 10.700 (5.05)
R r.i.m. 0.218 (0.359)
R p.i.m. 0.067
Overall B factor from Wilson plot (Å2) 19.660
Resolution range (Å) 36.145–1.500 (1.5601–1.5000)
Completeness (%) 99.0
No. of reflections 25,678 (2455)
Final Rcryst 0.176 (0.1854)
Final Rfree 0.190 (0.1977)
No. of non-H atoms
 Protein 853
 Ion 14
 Water 141
 Total 1008
R.m.s. deviations
 Bonds (Å) 0.007
 Angles (°) 0.875
Average B factors (Å2)
 Protein 23.3
 Ion 49.2
 Ligand 0.0
 Water 40.1
Ramachandran plot
 Most favored (%) 100.00
 Allowed (%) 0
  1. Numbers in brackets represent values from the highest resolution shell