A. Data collection | S100A15 | S100A7D24G |
---|---|---|
Spacegroup | I2 | P43212 |
a, b, c (Ã…) | 52.03, 33.47, 64.05 | 51.48, 51.48, 117.23 |
α, β, γ (deg.) | 90, 90.81, 90 | 90, 90, 90 |
Wavelength | 0.9794 | 0.9794 |
Resolution range (Ã…) | 40.66-1.70 (1.79-1.70) | 38.68-1.60 (1.69-1.60) |
Measured reflections | 44302 | 203068 |
Unique reflections | 12285 | 21100 |
Redundancy | 3.6 (3.6) | 9.6 (9.8) |
Completeness (%) | 99.6 (100.0) | 99.6 (98.4) |
I/σ(I) | 8.7 (2.5) | 15.3 (2.6) |
Rmergea | 0.071 (0.385) | 0.048 (0.430) |
B. Refinement | Â | Â |
Resolution (Ã…) | 28.15-1.70 (1.74-1.70) | 34.76-1.60 (1.64-1.60) |
Rcrystb | 0.199 (0.313) | 0.190 (0.250) |
Rfreec | 0.230 (0.328) | 0.225 (0.274) |
No. of atoms | Â | Â |
 Protein | 767 | 773 |
 Solvent | 110 | 148 |
 Calcium | 1 | 1 |
 Zinc | 2 | 1 |
 Chloride | 1 | 1 |
B-values (Ã…2) | Â | Â |
 Protein | 30.29 | 23.42 |
 Solvent | 45.84 | 41.57 |
 Calcium | 23.60 | 19.85 |
 Zinc | 30.52 | 20.80 |
 Chloride | 35.94 | 24.99 |
r.m.s.d | Â | Â |
 Bond lengths (Å) | 0.013 | 0.016 |
 Bond angles (deg.) | 1.321 | 1.533 |
Ramachandran statistics | Â | Â |
Most favoured | 97.87 | 98.91 |
Allowed | 2.13 | 1.09 |
Disallowed | 0 | 0 |