Table 2.
Data collection and refinement statistics.
| Data collection | αVβ3/2.5D | αVβ3/2.5F |
|---|---|---|
| PDB Code | 6MSL | 6MSU |
| Beamline | ID19 at APS | ID19 at APS |
| Space group | P3221 | P3221 |
| Unit cell dimensions (Å, °) |
a=b=129.8, c=305.9; α=β=90, γ=120 |
a=b=129.9, c=305.9; α=β=90, γ=120 |
| Resolution range (Å) | 50.0–3.1 | 50.0–3.1 |
| Wavelength (Å) | 0.97921 | 0.97921 |
| Total reflections | 1,919,957 | 945,125 |
| Unique reflections | 54,885 (5,389)* | 54,732 (5,385) |
| Completeness | 100 (100) | 100 (100) |
| Redundancy | 6.9 (7.0) | 6.2 (6.3) |
| Molecules in asymmetric unit | 1 | 1 |
| Average I/σ | 14.1 (1.7) | 15.3 (2.0) |
| Rmerge (%) | 14.9 (169.4) | 12.7 (131.8) |
| Rmeas (%) | 16.2 (183.2) | 13.9 (143.9) |
| Rpim (%) | 6.2 (68.6) | 5.5 (57.1) |
| Wilson B-factor | 65.6 | 62.7 |
| cc1/2 | 0.97 (0.52) | 0.98 (0.61) |
| Refinement statistics | ||
| Resolution range (Å) | 49.2–3.1 | 49.3–3.1 |
| Rfactor (%) | 22.7 (30.2) | 22.9 (31.8) |
| Rfree (%)# | 26.8 (29.2) | 27.6 (34.6) |
| No. of atoms | 13,132 | 13,158 |
| Protein | 12,713 | 12,714 |
| Water | 4 | 4 |
| Mn2+ | 8 | 8 |
| Glc-NAc | 407 | 431 |
| Chloride | 0 | 1 |
| Average B-factor for all atoms (Å2) | 62.3 | 61.4 |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.007 | 0.010 |
| Bond angles (°) | 1.10 | 1.63 |
| Ramachandran plot | ||
| Most favored (%) | 89.9 | 90.2 |
| Allowed regions (%) | 9.8 | 9.5 |
| Outliers (%) | 0.2 | 0.2 |
| Clashscore (%) | 8.8 | 8.1 |
| Rotamer outliers (%) | 0 | 0 |
*
Values in parentheses are for the highest resolution shell (0.1Å)
#
Rfree was calculated with 5% of the data