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Table 1 Data collection and refinement statistics

From: Crystal structure of human S100A8 in complex with zinc and calcium

  Crystal form 1 Crystal form 2
Data collection   
 Diffraction source I911-3, MAX-lab I911-3, MAX-lab
 Wavelength (Å) 1.0 1.0
 Space group P212121 C2221
a, b, c (Å) 50.93, 85.09, 197.20 55.98, 90.03, 196.80
 α, β, γ (°) 90, 90, 90 90, 90, 90
 Mosaicity (°) 0.14 0.25
 Resolution range (Å) 50–2.2 (2.3–2.2) 50–2.1 (2.2–2.1)
 Total No. of reflections 262,642 232,345
 No. of unique reflections 42,972 29,069
 Completeness (%) 96.5 (99.6) 98.5 (97.8)
 Redundancy 6.1 (6.0) 8.0 (8.2)
I/σ(I) 12.54 (3.08) 16.47 (3.04)
R meas 14.8 (78.8) 9.5 (86.4)
 Wilson B factor (Å2) 30.6 37.1
Refinement   
 Resolution range (Å) 40–2.2 49–2.1
 No. reflections, working + test set 41,886 28,412
 Final Rwork/Rfree (%) 18.19/21.66 17.85/19.70
No. of non-H atoms   
 Protein 5791 3009
 Ions 26 24
 Ligands 24 26
 Water 358 193
 Total 6199 3252
R.m.s. deviations   
 Bonds (Å) 0.002 0.002
 Angles (°) 0.439 0.521
Average B factors (Å2)   
 Protein 33.9 43.9
 Ions 32.1 42.7
 Ligands 44.9 76.1
 Water 37.0 47.7
Ramachandran plot   
 Favored regions (%) 99.4 99.7
 Additionally allowed (%) 0.6 0.3
 Outliers (%) 0 0
  1. Values for the outer shell are given in parentheses