Table 1. Crystallographic summary.
Space group | P212121 |
Unit-cell parameters (Å) | a = 49.2, b = 95.6, c = 226.6 |
Maximum resolution (Å) | 2.5 (2.54–2.50) |
Unique reflections | 36773 |
Completeness | 95.2 (71.2) |
I/σ(I) | 27.3 (4.6) |
Mosaicity (°) | 0.64 |
Redundancy | 2.9 (2.5) |
Rmerge† | 0.063 (0.248) |
VM (Å3 Da−1) | 2.36 |
Refinement | |
Protein atoms | 7442 |
Other atoms | 40 (Neu5Ac2en), 124 waters, 1 Cl− |
Resolution range (Å) | 30–2.5 |
Rcryst‡ | 0.246 |
Rfree‡ | 0.298 |
Mean temperature factor (Å2) | |
Protein, monomer A/B | 29/45 |
Neu5Ac2en, monomer A/B | 25/45 |
Waters | 25 |
R.m.s.d. bond lengths (Å) | 0.007 |
R.m.s.d. bond angles (°) | 1.145 |
Ramachandran favoured/outliers (%) | 90.5/3.7 |
R merge = .
R cryst and R free = − ; R free was calculated for a 5% set of reflections excluded from the refinement.