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Table 1 Crystallographic data and refinement statistics

From: The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site

Protein nameFalcipain-2–EC48 complex
RCSB ID6SSZ
Data collection statistics
BeamlineDLS/I03
Wavelength (Å)0.9763
Space groupP 32 2 1
Unit cell (Å,°)109.43 109.43 107.25, 90 90 120
Resolution range (Å)a94.77–3.45 (3.85–3.45)
Diffraction limits (principal axes, Å)a4.375 4.375 3.292
Rmerge (I)a0.204 (2.310)
Rmeas (I)a0.209 (2.378)
Rpim (I)a0.048 (0.554)
Completeness (spherical, %)a59.3 (10.9)
Completeness (ellipsoidal, %)a90.2 (66.9)
Multiplicitya18.9 (17.6)
I/sa10.7 (1.5)
CCa½1.00 (0.44)
Refinement statistics
Rwork (reflections)0.255 (5712)
Rfree (reflections)0.308 (288)
Number of atoms
Protein3793
Ligands44
Average B factors (Åb)
Protein147.5
Ligands162.4
RMSD from ideal
Bonds/angles (Å/º)0.009/1.14
MolProbity statisticsb
Ramachandran favoured (%)97.5%
Ramachandran disallowed (%)0
Rotamers favoured (%)98.8%
Poor rotamers (%)0
Clashscorec5.48 (100th percentile)
MolProbity scorec1.40 (100th percentile)
  1. aBy STARANISO [33]. Values in parenthesis correspond to the highest resolution shell
  2. bCalculated by the MolProbity online server [38]
  3. c100th percentile is the best among structures of comparable resolution; 0th percentile is the worst