From: Crystal structure of human S100A8 in complex with zinc and calcium
 | Crystal form 1 | Crystal form 2 |
---|---|---|
Data collection | Â | Â |
 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 | Â | Â |
 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 | Â | Â |
 Protein | 5791 | 3009 |
 Ions | 26 | 24 |
 Ligands | 24 | 26 |
 Water | 358 | 193 |
 Total | 6199 | 3252 |
R.m.s. deviations | Â | Â |
 Bonds (Å) | 0.002 | 0.002 |
 Angles (°) | 0.439 | 0.521 |
Average B factors (Ã…2) | Â | Â |
 Protein | 33.9 | 43.9 |
 Ions | 32.1 | 42.7 |
 Ligands | 44.9 | 76.1 |
 Water | 37.0 | 47.7 |
Ramachandran plot | Â | Â |
 Favored regions (%) | 99.4 | 99.7 |
 Additionally allowed (%) | 0.6 | 0.3 |
 Outliers (%) | 0 | 0 |