Table 1

Statistics of X-ray diffraction data and structure refinement

ProteinαIIbβ3 headpiece native-1 (1mM Mg2+)αIIbβ3 headpiece native-2 (5mM Mg2+)αIIbβ3 headpiece with RUC-1 (1mM Mg2+)
Space group P2121P2121P2121
Unit cell (a, b, c), Å 259.0, 144.5, 104.2 260.7, 145.2, 104.4 259.5, 144.3, 104.4 
α, β, γ, ° 90, 90, 90 90, 90, 90 90, 90, 90 
Wavelength, Å 1.00695 0.97948 1.00795 
Resolution, Å 50-2.3/2.36-2.30 50-2.25/2.37-2.25 50-2.4/2.46-2.40 
No. of reflections, total/unique 948 770/169 848 1 244 812/187 671 807 082/145 845 
Completeness, % 97.7/96.9 99.9/99.9 95.1/95.6 
I/σ(I) 11.7/2.1 12.1/1.9 13.3/2.3 
Rmerge, %* 10.0/83.9 9.4/99.4 8.9/99.1 
Rwork/Rfree 0.177/0.213 0.172/0.213 0.172/0.216 
RMSD: Bond, Å 0.007 0.009 0.007 
RMSD: Angle, ° 1.08 1.15 1.09 
Ramachandran plot§ 97.0%/2.9%/0.1% 95.3%/4.4%/0.3% 95.8%/4.0%/0.2% 
Molecules/asymmetric unit 
Resides, αIIb3 1-454(453)/1-466(471)** 1-457(453)/1-466(471)** 1-454(453)/1-466(467)** 
Non-H atoms, protein/carbohydrate/water 20770/238/1061 20776/180/1227 20764/193/792 
Protein Data Bank code 3NID 3NIG 3NIF 
ProteinαIIbβ3 headpiece native-1 (1mM Mg2+)αIIbβ3 headpiece native-2 (5mM Mg2+)αIIbβ3 headpiece with RUC-1 (1mM Mg2+)
Space group P2121P2121P2121
Unit cell (a, b, c), Å 259.0, 144.5, 104.2 260.7, 145.2, 104.4 259.5, 144.3, 104.4 
α, β, γ, ° 90, 90, 90 90, 90, 90 90, 90, 90 
Wavelength, Å 1.00695 0.97948 1.00795 
Resolution, Å 50-2.3/2.36-2.30 50-2.25/2.37-2.25 50-2.4/2.46-2.40 
No. of reflections, total/unique 948 770/169 848 1 244 812/187 671 807 082/145 845 
Completeness, % 97.7/96.9 99.9/99.9 95.1/95.6 
I/σ(I) 11.7/2.1 12.1/1.9 13.3/2.3 
Rmerge, %* 10.0/83.9 9.4/99.4 8.9/99.1 
Rwork/Rfree 0.177/0.213 0.172/0.213 0.172/0.216 
RMSD: Bond, Å 0.007 0.009 0.007 
RMSD: Angle, ° 1.08 1.15 1.09 
Ramachandran plot§ 97.0%/2.9%/0.1% 95.3%/4.4%/0.3% 95.8%/4.0%/0.2% 
Molecules/asymmetric unit 
Resides, αIIb3 1-454(453)/1-466(471)** 1-457(453)/1-466(471)** 1-454(453)/1-466(467)** 
Non-H atoms, protein/carbohydrate/water 20770/238/1061 20776/180/1227 20764/193/792 
Protein Data Bank code 3NID 3NIG 3NIF 
*

Rmerge = ΣhΣi|Ii(h) −<I(h)>|/ΣhΣi|Ii(h)|, where Ii(h) and <I(h)> are the ith and mean measurement of the intensity of reflection h.

Rwork = Σh||Fobs(h)| − |Fcalc(h)||/Σh|Fobs(h)|, where Fobs(h) and Fcalc(h) are the observed and calculated structure factors, respectively. No I/σ cutoff was applied.

Rfree is the R value obtained for a test set of reflections consisting of a randomly selected 0.6% subset of data excluded from refinement.

§

Residues in favorable, allowed, and outlier of the Ramachandran plot as reported by MOLPROBITY.45 

Numbers correspond to the last resolution shell.

**

Numbers in parentheses correspond to chains C and D.

or Create an Account

Close Modal
Close Modal