Hydrophobic Substituents of the Phenylmethylsulfamide Moiety Can Be Used for the Development of New Selective Carbonic Anhydrase Inhibitors
Table 2
Crystal parameters, data collection, and refinement statistics.
Crystal parameters
Space group
P21
(Å)
42.4
(Å)
41.3
(Å)
71.8
(°)
104.3
Number of independent molecules
1
Data collection statistics
Resolution (Å)
50−1.85
Wavelength (Å)
1.54178
Temperature (K)
100
(%)a
3.4 (7.1)
Mean /()
35.8 (13.6)
Total reflections
80810
Unique reflections
20026
Redundancy (%)
4.0 (2.5)
Completeness (%)
96.1 (84.8)
Refinement statistics
(%)b
15.6
(%)b
19.6
RMSD from ideal geometry
Bond lengths (Å)
0.012
Bond angles (°)
1.7
Number of protein atoms
2091
Number of water molecules
215
Number of inhibitor atoms (2 molecules)
34
Average B factor (Å2)
All atoms
12.6
Protein atoms
11.6
Inhibitor 1 atoms
19.9
Inhibitor 2 atoms
27.1
Water molecules
20.6
Ramachandran plot
Residues in the most favored regions (%)
88.6
Residues in additional allowed regions (%)
11.0
Residues in generously allowed regions (%)
0.5
= , where is the intensity of an observation and is the mean value for its unique reflection; summations are over all reflections.
b = , where and are the observed and calculated structure-factor amplitudes, respectively. is calculated in same manner as , except that it uses 5% of the data omitted from refinement.
