4Z0Q

Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	42.273, 41.697, 72.407
Unit cell angles	90.00, 104.63, 90.00

Refinement procedure

Resolution	40.900 - 1.450
R-factor	0.1486
Rwork	0.146
R-free	0.19140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3vbd
RMSD bond length	0.017
RMSD bond angle	1.829
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.540
High resolution limit [Å]	1.450	4.330	1.450
Rmerge	0.079	0.030	0.560
Rmeas	0.092	0.036	0.658
Total number of observations	160778
Number of reflections	43348	1695	6886
<I/σ(I)>	11.61	32.53	2.38
Completeness [%]	99.7	98	99.1
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	50mM Tris-HCl, 1,6 M Sodium Citrate