Table 1 Data collection and refinement statistics
From: A viral-fusion-peptide-like molecular switch drives membrane insertion of botulinum neurotoxin A1
tHNA | tHNAF658E | |
|---|---|---|
Data collection | ||
Space group | H 3 2 | P 63 2 2 |
Cell dimensions | ||
a, b, c (Å) | 167.66, 167.66, 222.83 | 158.27, 158.27, 123.97 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
Resolution (Å) | 52.01–2.70 (2.83–2.70)a | 42.87–3.02 (3.20–3.02) |
Rmerge | 0.064 (0.609) | 0.093 (0.616) |
CC1/2 | 0.999 (0.711) | 0.999 (0.886) |
I/σ(I) | 12.8 (2.0) | 15 (3.6) |
Completeness (%) | 99.3 (99.1) | 99.9 (100) |
Redundancy | 4.6 (4.1) | 9.1 (9.3) |
Refinement | ||
Resolution (Å) | 52.01–2.70 | 42.87–3.02 |
No. reflections | 32906 | 18514 |
Reflections used for Rfree | 1662 | 946 |
Rwork/Rfree | 0.209 / 0.223 | 0.182 / 0.237 |
No. atoms | 5176 | 2647 |
Protein | 5144 | 2602 |
Ligand/ion | 5 | 45 |
Water | 27 | — |
B-factors | 85.70 | 83.40 |
Protein | 85.80 | 83.00 |
Ligand/ion | 117.60 | 107.10 |
Water | 65.50 | — |
R.m.s. deviations | ||
Bond lengths (Å) | 0.009 | 0.010 |
Bond angles (°) | 1.167 | 1.116 |
