Table 5 Data collection and refinement statistics for PHL complexes.
From: Fucosylated inhibitors of recently identified bangle lectin from Photorhabdus asymbiotica
Molecule | PHL/fucoside 2 | PHL/fucoside 3 | PHL/fucoside 4 |
|---|---|---|---|
PDB ID | 6FHX | 6FHY | 6FLU |
Data collection | |||
Beamline | BESSY II 14.3 | BESSY II 14.3 | BESSY II 14.3 |
Wavelength (Ǻ) | 0.8943 | 0.8943 | 0.8943 |
Space group | P3221 | P3221 | P3221 |
Unit-cell parameters | |||
a and b (Å) | 81.57 | 81.35 | 81.94 |
c (Å) | 222.91 | 222.78 | 224.65 |
α = β [°] | 90 | 90 | 90 |
γ [°] | 120 | 120 | 120 |
Resolution range (Ǻ) | 44.58-2.34 (2.40-2.34) | 44.56-1.86 (1.91-1.86) | 44.93-1.78 (1.82-1.78) |
Reflections measured | 407636 (58160) | 813765 (116126) | 941162 (132122) |
Unique reflections | 37127 (5331) | 73161 (10443) | 85234 (12197) |
Completeness (%) | 99.9 (99.2) | 99.9 (99.2) | 100.0 (99.5) |
CC1/2 | 99.2 (68.9) | 99.6 (57.6) | 99.1 (53.0) |
Rmerge† | 0.218 (0.989) | 0.193 (1.383) | 0.242 (1.325) |
<I/σ (I)> | 12.0 (2.7) | 12.5 (1.8) | 9.0 (1.7) |
Multiplicity | 11.0 (10.9) | 11.1 (11.1) | 11.0 (10.8) |
Wilson B factor (Ǻ−2) | 19.95 | 16.80 | 8.14 |
Refinement | |||
Reflections used | 35215 (2533) | 69572 (5027) | 80956 (5879) |
Reflections used for Rfree | 1850 (150) | 3505 (254) | 4196 (293) |
R factor‡ (%) | 19.5 (26.4) | 18.1 (28.7) | 18.4 (28.7) |
Rfree‡ (%) | 25.2 (32.4) | 21.5 (32.0) | 22.2 (30.4) |
R.m.s.d. bond lengths (Ǻ) | 0.013 | 0.009 | 0.019 |
R.m.s.d. bond angles (°) | 1.650 | 1.466 | 1.712 |
R.m.s.d. chirals (Ǻ3) | 0.101 | 0.085 | 0.113 |
No. of non-H atoms (total) | 5736 | 6042 | 6324 |
No. of water molecules | 238 | 441 | 700 |
No. of ligand atoms | 165 | 241 | 216 |
No. of ions | 3 | 1 | 9 |
Mean B factor (Ǻ2) | |||
Non-H atoms | 25.04 | 21.20 | 13.17 |
Water molecules | 22.99 | 28.32 | 20.72 |
Ligands | 39.12 | 35.44 | 24.64 |
Ions | 32.40 | 36.76 | 23.78 |
Ramachandran plot (%) | |||
Residues in most favourable regions | 95.8 | 97.2 | 96.7 |
Residues in allowed regions | 4.2 | 2.8 | 3.3 |
Rotamer outliers (%) | 3.2 | 3.2 | 3.5 |
