4Z1K

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	42.141, 41.259, 72.095
Unit cell angles	90.00, 104.43, 90.00

Refinement procedure

Resolution	39.820 - 1.350
R-factor	0.1356
Rwork	0.134
R-free	0.16960
RMSD bond length	0.012
RMSD bond angle	1.557
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.430
High resolution limit [Å]	1.350	4.030	1.350
Rmerge	0.038	0.015	0.448
Rmeas	0.052	0.021	0.611
Total number of observations	193696
Number of reflections	92993	3547	14462
<I/σ(I)>	14.11	46.76	1.88
Completeness [%]	89.9	91.5	86.4
Redundancy	2.1

Crystallization Conditions

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