Table 4. Data, phasing and structure-refinement statistics of concanavalin A.

Data collection
Space group	I222
Unit-cell parameters	61.6, 85.6, 88.8
Resolution† (Å)	42.83–1.929 (1.998–1.929)
Phasing statistics
Best SHELXE CC of partial model	37.96
Average fragment size	21
Best MPE against partially refined model	64
Refinement statistics
R factor (%)	0.15
R free ‡ (%)	0.184
Cruickshank’s DPI for coordinate error§ based on R factor (Å)	0.14
Wilson plot B factor (Å2)	17.2
Average all-atom B factor (Å2)	19.8
R.m.s.d., bonds (Å)	0.004
R.m.s.d., angles (Å)	1.07
Total No. of non-H atoms	2076
Total No. of water molecules	260
Solvent content (%)	46.4
Matthews coefficient (Å3 Da−1)	2.3
Ramachandran plot¶
Favoured region (%)	97.45
Allowed region (%)	2.13
Outliers (%)	0.43

^†Values in parentheses are for the highest resolution bin.

^‡ R _free is calculated using 5% of the total reflections that were randomly selected and excluded from refinement.

^§DPI = [N _atoms/(N _refl − N _params)]^1/2 RD _max C ^−1/3, where N _atoms is the number of atoms included in the refinement, N _refl is the number of reflections included in the refinement, R is the R factor, D _max is the maximum resolution of the reflections included in the refinement, C is the completeness of the observed data and, for isotropic refinement, N _params ≃ 4N _atoms (Cruickshank, 1999 ▸).

^¶Calculated with PHENIX (Adams et al., 2010 ▸).