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Table 1 Data collection and refinement statistics

From: Engineering of PA-IIL lectin from Pseudomonas aeruginosa – Unravelling the role of the specificity loop for sugar preference

  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
  1. 1 Numbers in parentheses refer to the highest resolution shell.2Rmerge = Σ|I - I |/ΣI, Where I = observed intensity.3Rcryst = Σ||Fo - Fc||/Σ |Fo|, where |Fo| = observed structure factor amplitude and |Fc| = calculated structure factor amplitude.4Rfree is Rcryst for 3 % of the reflections excluded from the refinement