Table 1 Room temperature neutron data collection, 100 K X-ray data collection and refinement statistics for the perdeuterated LecB/fucose complex.
From: Neutron crystallography reveals mechanisms used by Pseudomonas aeruginosa for host-cell binding
D-LecB | D-LecB | |
|---|---|---|
Fucose-d12 | Fucose-d12 | |
Data collection | ||
Temperature | RT | 100 K |
Neutrons | ||
Instrument | LADI-III, ILL | |
Wavelengths (Å) | 2.8–3.8 | |
Detector | Image plate | |
Resolution (Å) | 43–1.90 (2.08–1.90) | |
Spacegroup | P21 | |
Unit cell parameters | ||
a, b, c (Å) | 52.9, 73.9, 55.0 | |
α, β, γ (°) | 90, 94.6, 90 | |
Rmerge (I) (%) | 21.1 (38.5) | |
Rpim (I) (%) | 10.9 (17.0) | |
Mean I/σ (I) | 5.5 (2.1) | |
Completeness (%) | 73.8 (61.7) | |
Multiplicity | 3.7 (3.9) | |
No. of unique reflections | 24,478 (4860) | |
Crystal size (mm3) | 0.1 | |
X-rays | ||
X-ray source | GeniX 3D Cu High Flux (Xenocs), IBS | Proxima-1, SOLEIL |
Wavelength (Å) | 1.5418 | 0.97856 |
Detector | Mar 345 (marXperts) | EIGER-X 16 M (Dectris Ltd.) |
Resolution (Å) | 33–1.85 (1.89–1.85) | 40–0.90 (0.92–0.90) |
Unit cell parameters | ||
a, b, c (Å) | 52.9, 73.9, 55.0 | 52.6, 73.0, 55.2 |
α, β, γ (°) | 90, 94.6, 90 | 90, 94.6, 90 |
Rmerge (I) (%) | 9.7 (29.8) | 4.3 (141.6) |
Rmeas (I) (%) | 10.4 (36.2) | 4.7 (171.6) |
CC1/2 (%) | 99.5 (84.7) | 100 (63.2) |
Mean I/σ (I) | 11.3 (4.2) | 16.3 (0.6) |
Completeness (%) | 96.6 (70.4) | 87.6 (25.6) |
Multiplicity | 7.0 (2.5) | 6.1 (2.4) |
No. of unique reflections | 34,855 (1586) | 270,061 (5821) |
Refinement | ||
Resolution range X-ray (Å) | 27.41–1.85 | 36.53–0.90 |
Resolution range neutron (Å) | 42.92–1.90 | |
Reflections (used), X-ray | 34,734 | 526,848 |
Reflections (test), X-ray | 1736 | 25,913 |
Reflections (used), neutron | 24,283 | |
Reflections (test), neutron | 1195 | |
Rwork (%), X-ray | 10.4 | 11.6 |
Rfree (%), X-ray | 14.2 | 13.1 |
Rwork (%), neutron | 19.1 | |
Rfree (%), neutron | 24.6 | |
No. of atoms (protein) | 3558 | 3573 |
No. of water molecules | 364 | 774 |
RMSD in bond lengths (Å) | 0.010 | 0.008 |
RMSD in bond angles (°) | 1.269 | 1.107 |
Average B factors (Å2) | ||
Protein | 20.3 | 11.0 |
Ligand | 18.3 | 12.6 |
Ramachandran statistics | ||
Favored (%) | 97.3 | 96.2 |
Allowed (%) | 2.7 | 3.8 |
Outliers (%) | 0.0 | 0.0 |
All-atom clashscore | 1.4 | 5.0 |
PDB code | ||
