Table 1 Crystallographic data collection and refinement statistics
From: Rationally designed carbohydrate-occluded epitopes elicit HIV-1 Env-specific antibodies
C2S5 | C4S3 | |
|---|---|---|
Data collection | ||
Space group | P3121 | P212121 |
Cell dimensions | ||
a, b, c (Å) | 46.88, 46.88, 140.42 | 26.07, 57.61, 62.94 |
α, β, γ (˚) | 90, 90, 120 | 90, 90, 90 |
Resolution (Å) | 50.00–2.00 (2.03–2.00)a | 50.00–1.20 (1.22–1.20) |
R merge | 0.064 (0.886) | 0.056 (0.130) |
I / σI | 13.6 (3.7) | 18.9 (6.9) |
Completeness (%) | 99.67 | 98.40 |
Redundancy | 18.0 (16.5) | 14.1 (13.9) |
No. of unique reflections | 12904 | 30098 |
Refinement statistics | ||
Resolution (Å) | 39.00–2.00 | 42.49–1.20 |
No. of reflections | 12849 | 28610 |
Rwork/Rfree (%) | 23.65/26.87 | 14.30/15.30 |
No. of atoms | ||
Protein atoms | 2344 | 771 |
Ligand/ion | 0 | 1 (SO42−) |
Water | 17 | 67 |
Average B-factor (Å2) | ||
Protein | 70.43 | 7.54 |
Ligand/ion | NA | 7.69 |
Water | 48.78 | 14.10 |
RMS deviation from ideality | ||
Bond lengths (Å) | 0.004 | 0.006 |
Bond angles (°) | 0.513 | 1.198 |
Ramachandran statisticsb | ||
Favored regions (%) | 99.28 | 89.20 |
Allowed regions (%) | 0.72 | 10.80 |
Outliers (%) | 0 | 0 |
