Table 1 Data collection and refinement statistics.
From: Recognition of vitamin B metabolites by mucosal-associated invariant T cells
MAIT TCR–MR1–6-FP | MAIT TCR–MR1–RL-6-Me-7-OH | |
|---|---|---|
Data collection | ||
Temperature | 100 K | 100 K |
Space group | C2 | C2 |
Cell dimensions | ||
a, b, c (Å) | 217.23, 69.56, 142.89 | 218.37, 71.20, 144.64 |
α, β, γ (°) | 90, 104.42, 90 | 90, 104.86, 90 |
Resolution (Å) | 50.00-2.00 (2.11–2.00) | 75.44-1.90 (2.00–1.90) |
Rp.i.m.* | 5.9 (36.6) | 7.5 (49.8) |
I/σ1 | 10.5 (2.1) | 9.8 (2.2) |
Completeness (%) | 99.9 (99.9) | 99.8 (100.0) |
Total no. of. observations | 709,849 | 1,198,766 |
No. of. unique observations | 139,624 | 1,68,903 |
Multiplicity | 5.1 (5.1) | 7.1 (7.1) |
Refinement statistics | ||
Rfactor† (%) | 18.4 | 17.9 |
Rfree‡ (%) | 22.4 | 20.9 |
No. of atoms | ||
Protein | 12,719 | 12,572 |
Ligand | 26 | 46 |
Water | 1,449 | 1,103 |
Ramachandran plot (%) | ||
Most favoured | 91.5 | 91.8 |
Allowed region | 8.5 | 8.2 |
B-factors (ņ) | ||
Protein | 30.0 | 29.5 |
Ligand | 22.2 | 21.6 |
r.m.s.d. bonds (Å) | 0.010 | 0.010 |
r.m.s.d. angles (°) | 1.05 | 1.03 |
