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Table 1 Data collection and refinement statistics

From: High-resolution crystal structure of spin labelled (T21R1) azurin from Pseudomonas aeruginosa: a challenging structural benchmark for in silico spin labelling algorithms

Data collection Azurin T21R1
PDB-ID 4BWW
Space group P1
Unit cell (Å, °) 37.0, 53.7, 73.2, 74.4, 89.3, 83.4
Matthews coefficient (Å3 Da-1) 2.41
Solvent content (%) 49.0
Molecules per ASU 4
Wavelength (nm) 0.918409
Beamline BL14.1, BESSYII
Resolution range (Å) 51.3-1.48
Total observations 155295
Unique reflections 82307
Completeness 91.8 (90.9)
Multiplicity 1.9 (1.9)
Rmerge 0.07 (0.47)
Rmeas 0.11 (0.88)
Rpim 0.07 (0.60)
I/σ(I) 5.5 (1.1)
Refinement  
Resolution range (Å) 48.1-1.48
R/Rfree (%) 18.8/21.4
RMSD bonds (Å)/angles (°) 0.007/1.143
Ramachandran plot, (% favoured/allowed/disallowed) 98.4/1.6/0
MOLPROBITY score/clash score 1.06/2.77
  1. Values in parenthesis refer to the shell of highest resolution.