Table 2.

Statistics of x-ray diffraction data and structure refinement. RMSD, root mean square deviation.

Ligand	RUC-2 (1 mM Ca/5 mM Mg)	RUC-2 (1 mM Ca/20 mM Mg)
Space group	P21212	P21212
Unit cell
(a, b, c) (Å)	261.2, 145.3, 104.7	259.5, 145.3, 104.8
(α, β, γ (°)	90, 90, 90	90, 90, 90
Wavelength (Å)	1.0331	1.0332
Resolution (Å)	50–2.6/2.74–2.60*	50–2.2/2.32–2.20*
Number of reflections (total/unique)	743,660/118,868	1,236,472/199,292*
Completeness (%)	96.7/92.3*	99.3/96.2*
I/σ(I)	6.2/1.8*	13.4/1.6*
Rmerge(%)†	17.6/89.7*	8.1/102.5*
Rwork‡/Rfree§	0.179/0.222	0.189/0.220
RMSD
Bond (Å)	0.006	0.009
Angle (°)	0.696	0.850
Ramachandran plot∥	95.0%/4.7%/0.3%	95.8%/4.0%/0.2%
Molecules per asymmetric unit	2	2
Residues, αIIb/β3	1–454 (453)/1–466 (471)¶	1–454 (453)/1–466 (471)¶
Non-H atoms, protein/carbohydrate/water	20,770/195/855	20,866/195/1,291
PDB code	3T3M	3T3P

^*Numbers correspond to the last resolution shell.

^†Rmerge = ∑_h∑_i|I_i(h) − ⟨I(h)⟩|/∑_h∑_i|I_i(h), where I_i(h) and ⟨I(h)⟩ are the ith and mean measurement of the intensity of reflection h.

^‡R_work = ∑_h||F_obs (h)| − |F_calc (h)||/∑_h|F_obs (h)|, where F_obs (h) and F_calc (h) are the observed and calculated structure factors, respectively. No I/s cutoff was applied.

^§R_free is the R value obtained for a test set of reflections consisting of a randomly selected 0.86 or 0.5% subset of data excluded from refinement.

^∥Residues in favorable, allowed, and outlier of the Ramachandran plot as reported by MolProbity.

^¶Numbers in parentheses correspond to chains C and D.