Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations

Table 1

Data collection and refinement statistics.

Data collection statistics
Space group
Cell parameters (Å; °)	42.20, 41.73, 72.16; 90.0, 104.4, 90.0
Wavelength (Å)	0.9184
Resolution (Å)	21.08–1.00 (1.05–1.00)
Number of unique reflections	108,781 (15,490)
Multiplicity	3.5 (2.5)
Completeness (%)	83.1 (81.4)
	0.056 (0.375)
Average ()	10.8 (2.3)
Wilson B (Å^2)	6.5
Refinement statistics
Resolution range (Å)	69.90–1.00 (1.03–1.00)
No. of reflections in working set	97,856 (7,831)
No. of reflections in test set	5,426 (412)
value (%)^b	17.5 (24.4)
value (%)^c	20.0 (26.2)
RMSD bond length (Å)	0.011
RMSD angle (°)	1.53
Number of atoms in AU	2297
Number of protein atoms in AU	2081
Number of water molecules in AU	176
Mean ADP value protein/inhibitor (Å^2)	12.0/17.6
Ramachandran plot statistics^d
Residues in favored regions (%)	96.56
Residues in allowed regions (%)	3.44

The data in parentheses refer to the highest-resolution shell.
^a, where is the individual intensity of the th observation of reflection and is the average intensity of reflection with summation over all data.
^b value = , where and are the observed and calculated structure factors, respectively.
^c is equivalent to value but is calculated for 5% of reflections chosen at random and omitted from the refinement process [32].
^das determined by Molprobity [33].