Table 1 Data collection and refinement statistics for PDB entry 4TR9
From: Inhibition by stabilization: targeting the Plasmodium falciparum aldolase–TRAP complex
Beam line | SSRL 12-2, micro focus |
|---|---|
Wavelength (Å) | 0.9795 |
Resolution range (Å) | 44.85–2.11 (2.19–2.11) |
Space group | P 21 21 21 |
Unit cell (Å, °) | 69.89 139.56 142.10 90 90 90 |
Total reflections | 281,841 (1,566) |
Unique reflections | 49,244 (642) |
Multiplicity | 5.7 (2.4) |
Completeness (%) | 61.09 (8.08) |
Mean I/sigma (I) | 21.47 (1.04) |
Wilson B-factor | 36.99 |
R-merge | 0.0702 (0.91) |
R-meas | 0.077 |
CC1/2 | 0.999 (0.654) |
CC* | 1 (0.889) |
R-work | 0.187 (0.282) |
R-free | 0.248 (0.289) |
Number of non-hydrogen atoms | 11,395 |
Macromolecules | 10,889 |
Ligands | 84 |
Water | 422 |
Protein residues | 1,416 |
RMS (bonds) | 0.010 |
RMS (angles) | 1.38 |
Ramachandran favoured (%) | 94 |
Ramachandran outliers (%) | 1 |
Clashscore | 8.58 |
Average B-factor | 46.50 |
Macromolecules | 46.30 |
Ligands | 59.70 |
Solvent | 48.30 |