5WEX

Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 1 21 1
Unit cell lengths	42.472, 41.502, 72.350
Unit cell angles	90.00, 104.39, 90.00

Refinement procedure

Resolution	41.100 - 1.260
R-factor	0.1193
Rwork	0.118
R-free	0.14655
RMSD bond length	0.015
RMSD bond angle	1.766
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.100	1.280
High resolution limit [Å]	1.260	1.260
Rmerge	0.082	1.175
Rpim	0.034	0.511
Number of reflections	63929	3012
<I/σ(I)>	10.6	2
Completeness [%]	96.9	93.4
Redundancy	6.8	6
CC(1/2)	0.999	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	281	concentrated CA II at about 10 mg/mL was set up in SD-2 plates with the following ratio of protein plus reservoir plus seeds: 250nL plus 225 nL plus 25 nL. The plate was incubated at 8C and the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8. 3