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Table 2 Crystallographic statistics

From: CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches

Structure ABBV-323 Fab alone CD40 complexed to ABBV-323 CD40 complexed to FAB516
PDB code 6PE7 6PE8 6PE9
Data Collection
 Resolution (Å) 132.6–1.74 126.9–2.84 167.5–3.13
 Space Group C2221 P21212 C2
 Unit Cell Lengths (a, b, c; Å) Angles (°) 63.7
130.4
132.6
173.3
76.0
126.1
254.8
224.0
111.4
β = 98.0
 Unique reflections 56956 40335 108254
Overall Statistics (Highest Shell)
 Rmerge (%) 0.041 (0.94) 0.11 (0.974) 0.108 (0.632)
 I/σI 25.5 (2.2) 15.8 (2.3) 11.2 (2.1)
 Data completeness (%) 100 (100) 100 (100) 99.4 (98.6)
 Mean multiplicity 6.6 (6.6) 6.6 (6.8) 3.4 (3.2)
 CC(1/2) 1.00 (0.79) 1.00 (0.72) 0.99 (0.76)
Refinement
 Resolution (Å) 24.4–1.74 38.0–2.84 35.3–3.13
 Reflections used in refinement 56860 40063 107879
 Rcryst (%) 19.6 20.5 21.6
 Rfree (%) 23.0 26.5 25.5
 R.m.s. deviations, bond lengths (Å), bond angles (°) 0.005, 0.865 0.010, 1.13 0.010, 1.13
Ramachandran Favored regions (%) 97.7 94.9 93.6
Outliers (%) 0.23 0.17 0.21