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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