Table 1 Data collection and refinement statistics
PA-IIL G24N | PA-IIL S22A | PA-IIL S23A | |||
|---|---|---|---|---|---|
Me-β-D-Man | Me-α-L-Fuc | Me-β-D-Man | Me-α-L-Fuc | Me-α-L-Fuc | |
Data collection | |||||
Beamline (ESRF) | ID29 | ID14-2 | ID29 | ID14-2 | ID14-2 |
Wavelength (Å) | 0.987 | 0.933 | 0.976 | 0.933 | 0.933 |
Resolution range (Å) | 1.70–31.13 | 1.50–28.69 | 1.30–21.26 | 1.70–34.69 | 1.30–16.07 |
Highest resolution shell (Å) | 1.70–1.79 | 1.50–1.54 | 1.30–1.33 | 1.70–1.79 | 1.30–1.37 |
Space Group | P21 | P21 | P21 | P21 | C2 |
Cell dimensions | a = 50.4 Å; b = 80.1 Å; c = 52.5 Å; β = 109.6° | a= 52.6 Å; b = 74.9Å; c = 53.5 Å; β = 114.7° | a = 52.5 Å; b = 73.0 Å; c = 54.7 Å; β = 94.3° | a= 52.7 Å; b = 73.1Å; c = 54.9 Å; β = 94.3° | a = 95.1 Å; b = 45.7 Å; c = 88.0 Å; β = 94.2° |
Matthews Coef (Å3/DA) | 2.13 | 2.04 | 2.22 | 2.25 | 2.03 |
Solvent content (%) | 42.2 | 39.7 | 44.7 | 45.3 | 39.4 |
Measured/unique reflections | 146877/42206 | 224211/60074 | 421970/99982 | 160284/43407 | 292549/88919 |
Average multiplicity1 | 3.5 (3.0) | 3.7 (3.7) | 4.2 (3.8) | 3.7 (3.6) | 3.3 (3.2) |
Completeness1 (%) | 97.8 (88.7) | 99.7 (99.7) | 99.2 (96.4) | 95.4 (92.4) | 95.8 (93.0) |
Average1 I/σI | 20.1 (6.6) | 14.8 (3.3) | 23.1 (12.4) | 14.4 (3.5) | 16.2 (2.6) |
R merge1,2 (%) | 0.054 (0.20) | 0.060 (0.37) | 0.042 (0.08) | 0.085 (0.32) | 0.054 (0.35) |
Wilson B-factor (Å2) | 9.68 | 12.31 | 10.28 | 11.29 | 12.86 |
Refinement | |||||
Rcrys3 (No. observations) | 0.143 (40067) | 0.151 (57022) | 0.139 (94963) | 0.177 (41187) | 0.170 (84498) |
Rfree4 (No. observations) | 0.172 (2117) | 0.193 (3024) | 0.155 (4993) | 0.223 (2200) | 0.197 (4421) |
Total number of atoms: Hetero/Protein/solvent | 60/3414/445 | 75/3460/535 | 68/3499/750 | 65/3361/524 | 56/3584/592 |
Number of side chains modelled with alternative conformations | 12 | 16 | 24 | 7 | 34 |
Average refined B-factors per chains (A/B/C/D/water) | 7.8/9.2/81/7.4/22.0 | 10.2/9.7/10.2/10.2/26.4 | 6.9/7.4/7.3/7.2/23.8 | 9.0/9.2/9.3/10.8/22.3 | 10.8/10.9/9.8/11.3/26.2 |
RMS deviation from ideality | |||||
Bonds (Å) | 0.013 | 0.016 | 0.011 | 0.011 | 0.013 |
Angles (°) | 1.26 | 1.58 | 1.42 | 1.29 | 1.47 |
Number of outliers on Ramachadran plot | 0 | 0 | 0 | 0 | 0 |
PDB deposition code | 2JDY | 2JDU | 2JDN | 2JDM | 2JDP |