Table 2 Crystal data and diffraction data collection and refinement statistics
From: Crystal structure of carbonic anhydrase CaNce103p from the pathogenic yeast Candida albicans
Data-collection statistics | |
Wavelength (Å) | 0.9184 |
Space group | P2 1 2 1 2 1 |
Unit-cell parameters (Å, °) | a = 69.37, b = 90.29, c = 167.12, α = 90.0, β = 90.0, γ = 90.0 |
No. of molecules in asymmetric unit | 4 |
Resolution range (Å) | 50–2.2 (2.33–2.20) |
No. of unique reflections | 53,038 (8439) |
Multiplicity | 4.5 (4.6) |
Completeness (%) | 98.1 (98.2) |
Rmerge† | 16.5 (238.5) |
Average I/σ(I) | 8.27 (0.62) |
Wilson B (Å2) | 49.0 |
Refinement statistics | |
Resolution range (Å) | 45.95–2.20 (2.3–2.20) |
No. of reflections in working set | 51,601 (6327) |
No. of reflections in test set | 1053 (129) |
Rwork‡ (%) | 24.1 (40.5) |
Rfree§ (%) | 27.9 (43.0) |
Rall (%) | 24.1 |
R.m.s.d., bond lengths (Å) | 0.019 |
R.m.s.d., bond angles (Å) | 1.57 |
No. of non-H atoms in asymmetric unit | 6269 |
No. of water molecules in asymmetric unit | 35 |
Mean ADP (Å2) | 81.6 |
Main chain (A/B/C/D) | 76.5/75.8/92.0/82.2 |
Side chain (A/B/C/D) | 80.8/80.3/93.7/86.4 |
Water | 62.3 |
Residues in alternative conformations | 0 |
Ramachandran plot statistics | |
Residues in favoured regions (%) | 95.7 |
Residues in allowed regions (%) | 4.1 |