Structural insights into the substrate tunnel of Saccharomyces cerevisiae carbonic anhydrase Nce103

BMC Structural Biology

Table 1 Crystal parameters, data collection and structure refinement statistics.

*Data processing*
Space group	C 222₁
Unit cell (Å), (°)	A = 60.57, b = 155.73, c = 89.69 α = β = γ = 90.00
Resolution range (Å)	16.11-2.04 (2.14-2.04)^a
Unique reflections	25,657 (3,208)
Completeness (%)	93.1 (81.0)
<I/σ (I)>	13.5 (3.2)
R_merge^b (%)	6.6 (31.0)
Average redundancy	2.8 (2.8)
Refinement statistics
Resolution range (Å)	16.11-2.04
R-factor^c/R-free^d (%)	19.70/24.14
Number of protein atoms	3,130
Number of water atoms	152
RMSD^e bond lengths (Å)	0.010
RMSD bond angles (°)	1.107
Mean B factors (Å²)	21.70
Ramachandran plot^f(residues,%)
Most favored (%)	97.41
Additional allowed (%)	2.59
Outliers (%)	0
PDB entry	3EYX

^aThe values in parentheses refer to statistics in the highest bin.
^bR_merge = ∑_hkl∑_i| I_i(hkl)- <I(hkl)>|/∑_hkl∑_iI_i(hkl), where I_i(hkl) is the intensity of an observation and <I(hkl)> is the mean value for its unique reflection; Summations are over all reflections.
^cR-factor =∑_h| Fo(h)€-Fc(h)|/∑_hFo(h), where Fo and Fc are the observed and calculated structure-factor amplitudes, respectively.
^dR-free was calculated with 5% of the data excluded from the refinement.
^eRoot-mean square-deviation from ideal values.
^fCategories were defined by Molprobity.

ISSN: 1472-6807