4KUY

Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(o-tolylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-06
Detector	OXFORD ONYX CCD
Wavelength(s)	1.542
Spacegroup name	P 1 21 1
Unit cell lengths	42.210, 41.186, 71.956
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	29.050 - 1.650
R-factor	0.1589
Rwork	0.157
R-free	0.18870
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3p58
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.029		1.750
High resolution limit [Å]	1.650	4.890	1.650
Rmerge	0.048	0.022	0.362
Number of reflections	28318	1177	4039
<I/σ(I)>	18.97	54.61	2.22
Completeness [%]	97.5	99.2	87.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	1.5 M sodium citrate, Tris 50 mM, pH 8.0, vapor diffusion, temperature 296K