4Z1N

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	42.230, 41.295, 72.349
Unit cell angles	90.00, 104.51, 90.00

Refinement procedure

Resolution	39.930 - 1.470
R-factor	0.1899
Rwork	0.189
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.861
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		1.560
High resolution limit [Å]	1.470	4.380	1.470
Rmerge	0.109	0.047	0.440
Rmeas	0.154	0.066	0.621
Total number of observations	90583
Number of reflections	69904	2830	10609
<I/σ(I)>	6.44	13.04	2.24
Completeness [%]	86.6	93.1	81.5
Redundancy	1.3

Crystallization Conditions

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