Table 1 Data collection and refinement statistics.

From: Identification of a peptide motif that potently inhibits two functionally distinct subunits of Shiga toxin

  Apo MMA-βAla (MMβA-mono)
Data collection
Space group P61 P61
Cell dimensions
a, b, c (Å) 146.7, 146.7, 60.9 146.5, 146.5, 60.2
α, β, γ (°) 90, 90, 120 90, 90, 120
Resolution (Å) 48.02–1.80 (1.90–1.80) 73.25–1.60 (1.69–1.60)
Rmerge 0.104 (0.499) 0.058 (0.429)
I/σI 25.09 (6.62) 21.48 (6.37)
Completeness (%) 100.00 (100.00) 100.00 (100.00)
Redundancy 21.2 (21.5) 9.8 (10.0)
Refinement
Resolution (Å) 48.02–1.80 73.25–1.60
No. of reflections 69378 97145
Rfree/Rwork 0.1903/0.1627 0.1972/0.1745
No. of atoms
 Protein 4939 4928
 Peptide 50
 PPS 52 52
 Water 465 394
B-factors
 Protein (Å2) 16.2 20.7
 Peptide (Å2) 25.4
 PPS (Å) 23.1 28.7
 Water (Å) 24.5 29.3
r.m.s deviations
 Bond lengths (Å) 0.007 0.006
 Bond angles (°) 0.771 0.770
Ramachandran plot
 Favored/allowed/outliers 98.86/1.14/0.00 98.87/1.13/0.00
PDB code 7D6Q 7D6R
  1. Values in parentheses are for highest-resolution shell. Each data set was collected from one crystal.